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+H -0.16853 2.35012 -0.00005 diff --git a/qm_calculations/hammett_XYZs/02_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/02_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d5eada14383a6a7f40e9522bb32837f2daa2ddee --- /dev/null +++ b/qm_calculations/hammett_XYZs/02_acid_chloride_wb97xd.xyz @@ -0,0 +1,16 @@ +14 +02_acid_chloride_wb97xd.log Energy: -505195.6908524 +O -1.72295 1.70064 -0.00002 +C -1.29511 0.58636 0.00009 +Cl -2.48848 -0.77461 -0.00004 +C 0.13212 0.19584 0.00005 +C 0.57188 -1.13244 0.00005 +C 1.93527 -1.40733 0.00001 +C 2.86053 -0.36479 -0.00003 +C 2.42467 0.96067 -0.00003 +C 1.06529 1.24371 0.00001 +H -0.13941 -1.94981 0.00007 +H 2.27428 -2.43786 0.00001 +H 3.92354 -0.58495 -0.00006 +H 3.14413 1.77286 -0.00006 +H 0.71740 2.27085 0.00001 diff --git a/qm_calculations/hammett_XYZs/03_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/03_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..618413568e274661447a1534881b0be3b5b6a3f5 --- /dev/null +++ b/qm_calculations/hammett_XYZs/03_acid_chloride_wb97xd.xyz @@ -0,0 +1,28 @@ +26 +03_acid_chloride_wb97xd.log Energy: -603860.2943282 +C -3.34488 -0.83589 1.28690 +C -2.91882 -0.10733 -0.00280 +C -3.33261 -0.94797 -1.22757 +C -3.65644 1.23722 -0.06630 +C -1.39594 0.06233 -0.00139 +C -0.77281 1.31654 -0.01773 +C 0.61112 1.43536 -0.01156 +C 1.41928 0.29245 0.00912 +C 2.87866 0.50806 0.00974 +O 3.44344 1.56041 0.02813 +Cl 3.89770 -0.99381 -0.02276 +C 0.81267 -0.96916 0.02558 +C -0.56961 -1.07265 0.02311 +H -2.89368 -1.83223 1.35810 +H -3.05377 -0.26621 2.17494 +H -4.43377 -0.95901 1.30184 +H -2.89328 -1.94906 -1.20688 +H -4.42148 -1.06376 -1.24688 +H -3.02541 -0.45926 -2.16042 +H -3.40970 1.79573 -0.97641 +H -3.43369 1.86813 0.80081 +H -4.73612 1.05620 -0.07341 +H -1.36375 2.22439 -0.03453 +H 1.07010 2.41819 -0.02351 +H 1.41268 -1.87134 0.04430 +H -1.01034 -2.06401 0.04115 diff --git a/qm_calculations/hammett_XYZs/03_amine_wb97xd.xyz b/qm_calculations/hammett_XYZs/03_amine_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..9b13ebc6a866deb3d27a134725a7fc590b346026 --- /dev/null +++ b/qm_calculations/hammett_XYZs/03_amine_wb97xd.xyz @@ -0,0 +1,16 @@ +14 +03_amine_wb97xd.log Energy: -242691.8081074 +N -2.77551 0.00000 -0.07339 +C -1.38065 0.00000 -0.00877 +C -0.66490 1.20651 -0.00645 +C 0.72740 1.21131 -0.00020 +C 1.39754 0.00000 0.00230 +F 2.76172 0.00000 0.00908 +C 0.72740 -1.21131 -0.00020 +C -0.66490 -1.20651 -0.00645 +H -3.21900 -0.83575 0.28427 +H -3.21900 0.83575 0.28427 +H -1.20362 2.14987 -0.01203 +H 1.28347 2.14283 0.00312 +H 1.28347 -2.14283 0.00312 +H -1.20362 -2.14987 -0.01203 diff --git a/qm_calculations/hammett_XYZs/04_amine_wb97xd.xyz b/qm_calculations/hammett_XYZs/04_amine_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ad23d48a124ccaf16ca6fc18e4e0acb846876e32 --- /dev/null +++ b/qm_calculations/hammett_XYZs/04_amine_wb97xd.xyz @@ -0,0 +1,20 @@ +18 +04_amine_wb97xd.log Energy: -252279.6771233 +C -3.19665 -0.49865 0.00178 +O -2.27999 0.57956 0.00923 +C -0.94769 0.28396 0.00245 +C -0.41908 -1.00668 -0.00053 +C 0.96574 -1.19550 -0.00687 +C 1.84614 -0.11194 -0.00947 +N 3.23498 -0.30298 -0.07744 +C 1.30041 1.18118 -0.00700 +C -0.07337 1.37566 -0.00002 +H -4.19080 -0.04988 0.00397 +H -3.08335 -1.11662 -0.89771 +H -3.08496 -1.12816 0.89345 +H -1.06380 -1.87824 0.00241 +H 1.36061 -2.20829 -0.01274 +H 3.55065 -1.18714 0.30056 +H 3.77645 0.46158 0.30522 +H 1.96310 2.04291 -0.01274 +H -0.48572 2.38003 0.00382 diff --git a/qm_calculations/hammett_XYZs/05_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/05_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a95f9f7339359c426a95151827ae8c868c08a040 --- /dev/null +++ b/qm_calculations/hammett_XYZs/05_acid_chloride_wb97xd.xyz @@ -0,0 +1,19 @@ +17 +05_acid_chloride_wb97xd.log Energy: -716645.5863432 +O 3.37075 1.57325 0.00949 +C 2.83634 0.50524 0.00369 +Cl 3.87159 -0.96896 -0.00078 +C 1.36869 0.27092 -0.00013 +C 0.79291 -1.00047 -0.00139 +C -0.59130 -1.13438 -0.01050 +C -1.39270 0.00315 -0.01981 +C -2.89402 -0.11668 -0.00179 +F -3.47609 0.70199 -0.90582 +F -3.32029 -1.36741 -0.26949 +F -3.40372 0.22172 1.20716 +C -0.82553 1.28032 -0.01570 +C 0.55440 1.41358 -0.00728 +H 1.41000 -1.89007 0.00441 +H -1.03460 -2.12271 -0.01037 +H -1.45510 2.16326 -0.02036 +H 1.00488 2.39908 -0.00571 diff --git a/qm_calculations/hammett_XYZs/05_amine_wb97xd.xyz b/qm_calculations/hammett_XYZs/05_amine_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4ed4cc5ab2344856f1d1ab26aa4ec028c3823dd5 --- /dev/null +++ b/qm_calculations/hammett_XYZs/05_amine_wb97xd.xyz @@ -0,0 +1,16 @@ +14 +05_amine_wb97xd.log Energy: -180434.9359716 +N 2.33011 0.00000 -0.07416 +C 0.93784 0.00000 -0.00943 +C 0.22194 1.20730 -0.00548 +C -1.16993 1.20146 0.00364 +C -1.87941 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-0.28562 -1.11093 -0.00003 +C 1.06892 -1.37774 -0.00002 +H 4.21361 0.95790 -0.89745 +H 5.24294 -0.18867 0.00003 +H 4.21359 0.95789 0.89751 +H 2.24451 1.83337 0.00001 +H -0.16237 2.28829 -0.00001 +H -0.98546 -1.93828 -0.00004 +H 1.43415 -2.39893 -0.00002 diff --git a/qm_calculations/hammett_XYZs/12_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/12_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..e4ce8023545abd9cd72d35c8e6de49bb2795c399 --- /dev/null +++ b/qm_calculations/hammett_XYZs/12_acid_chloride_wb97xd.xyz @@ -0,0 +1,16 @@ +14 +12_acid_chloride_wb97xd.log Energy: -793586.0822631 +O -2.71320 1.58905 0.00038 +C -2.18825 0.51709 -0.00097 +Cl -3.24655 -0.94574 0.00054 +C -0.73029 0.26148 -0.00063 +C 0.10369 1.38848 -0.00022 +C 1.48265 1.24040 0.00008 +C 2.02086 -0.04465 -0.00002 +Cl 3.75650 -0.23889 0.00037 +C 1.21135 -1.17663 -0.00040 +C -0.16881 -1.01884 -0.00071 +H -0.33058 2.38198 -0.00016 +H 2.12925 2.11049 0.00038 +H 1.64789 -2.16870 -0.00047 +H -0.79725 -1.90123 -0.00101 diff --git a/qm_calculations/hammett_XYZs/13_amine_wb97xd.xyz b/qm_calculations/hammett_XYZs/13_amine_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c5183f7989ffaa9b1e597065ad663d0baf3f5713 --- /dev/null +++ b/qm_calculations/hammett_XYZs/13_amine_wb97xd.xyz @@ -0,0 +1,28 @@ +26 +13_amine_wb97xd.log Energy: -279097.8654518 +C 2.40618 -0.73550 -1.25060 +C 1.89990 0.00385 0.00278 +C 2.50561 1.41410 0.00305 +C 2.39897 -0.73308 1.26050 +C 0.36516 0.03211 -0.00181 +C -0.36241 -1.16768 -0.00360 +C -1.75153 -1.19180 -0.00812 +C -2.48650 0.00275 -0.00907 +N -3.88222 -0.01405 -0.07027 +C -1.77648 1.20741 -0.00736 +C -0.38183 1.21391 -0.00341 +H 2.06695 -0.23383 -2.16361 +H 3.50228 -0.75926 -1.26133 +H 2.05064 -1.77040 -1.28271 +H 2.21005 1.98505 0.89015 +H 3.59855 1.34196 0.00557 +H 2.21394 1.98346 -0.88631 +H 2.05488 -0.22948 2.17070 +H 3.49498 -0.75707 1.27751 +H 2.04311 -1.76789 1.29259 +H 0.16349 -2.11890 -0.00113 +H -2.27678 -2.14383 -0.01311 +H -4.33324 0.81822 0.28638 +H -4.31369 -0.85294 0.29495 +H -2.31909 2.14965 -0.01121 +H 0.11701 2.17723 -0.00081 diff --git a/qm_calculations/hammett_XYZs/15_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/15_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..a2d10eb93f65d396ec2c5f1cc09de44f6ef356b3 --- /dev/null +++ b/qm_calculations/hammett_XYZs/15_acid_chloride_wb97xd.xyz @@ -0,0 +1,20 @@ +18 +15_acid_chloride_wb97xd.log Energy: -763833.0070980 +O 3.57093 1.72317 -0.00270 +C 3.16936 0.59910 -0.00192 +Cl 4.38593 -0.73718 -0.01227 +C 1.75234 0.17916 0.00640 +C 0.79556 1.20135 0.01090 +C -0.56116 0.90947 0.01843 +C -0.95022 -0.42765 0.02056 +O -2.26431 -0.86350 0.03051 +C -3.31040 -0.01687 -0.00653 +F -4.41624 -0.75599 -0.00774 +F -3.31938 0.75255 -1.10662 +F -3.35644 0.80202 1.05669 +C -0.01686 -1.46061 0.01688 +C 1.33439 -1.15658 0.00987 +H 1.11544 2.23721 0.00884 +H -1.27675 1.72137 0.02290 +H -0.35686 -2.49004 0.01909 +H 2.05492 -1.96539 0.00662 diff --git a/qm_calculations/hammett_XYZs/15_amine_wb97xd.xyz b/qm_calculations/hammett_XYZs/15_amine_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..ff2c1e26c4d090ac2ecf018b23e4f31266b4384f --- /dev/null +++ b/qm_calculations/hammett_XYZs/15_amine_wb97xd.xyz @@ -0,0 +1,16 @@ +14 +15_amine_wb97xd.log Energy: -1793858.3311377 +N -3.85341 0.00000 -0.06366 +C -2.46553 0.00000 -0.00799 +C -1.74991 1.20680 -0.00725 +C -0.36023 1.20686 -0.00408 +C 0.33113 0.00000 -0.00214 +Br 2.22672 0.00000 0.00362 +C -0.36023 -1.20686 -0.00408 +C -1.74991 -1.20680 -0.00725 +H -4.30619 -0.83968 0.27088 +H -4.30619 0.83968 0.27088 +H -2.28704 2.15097 -0.01111 +H 0.17656 2.14979 -0.00194 +H 0.17656 -2.14979 -0.00193 +H -2.28704 -2.15097 -0.01111 diff --git a/qm_calculations/hammett_XYZs/17_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/17_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4af4df657384ea646f5ad157641d7c92c7a6ec76 --- /dev/null +++ b/qm_calculations/hammett_XYZs/17_acid_chloride_wb97xd.xyz @@ -0,0 +1,20 @@ +18 +17_acid_chloride_wb97xd.log Energy: -966493.7100165 +O -3.89491 1.54245 -0.45407 +C -3.38782 0.48694 -0.22091 +Cl -4.42030 -0.99200 -0.25341 +C -1.95470 0.27069 0.11581 +C -1.38660 -0.99369 0.28378 +C -0.03535 -1.10838 0.59803 +C 0.74093 0.04286 0.74364 +S 2.46725 -0.10934 1.19686 +C 3.19443 -0.09125 -0.46422 +F 2.95233 1.04467 -1.13768 +F 2.76760 -1.09945 -1.24205 +F 4.52311 -0.20943 -0.32858 +C 0.17533 1.30987 0.58475 +C -1.17101 1.42153 0.26399 +H -1.98078 -1.89215 0.17163 +H 0.40851 -2.08901 0.72292 +H 0.77995 2.20018 0.70803 +H -1.61785 2.40117 0.13381 diff --git a/qm_calculations/hammett_XYZs/18_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/18_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..867ee364d7504d600f5fa51bd5b98d0da27e8dc3 --- /dev/null +++ b/qm_calculations/hammett_XYZs/18_acid_chloride_wb97xd.xyz @@ -0,0 +1,19 @@ +17 +18_acid_chloride_wb97xd.log Energy: -529864.1931455 +C -3.93034 -0.33427 -0.00000 +C -2.43922 -0.14081 -0.00001 +C -1.56378 -1.23096 -0.00000 +C -0.18590 -1.04690 0.00000 +C 0.34559 0.24607 0.00001 +C 1.79092 0.54123 0.00001 +O 2.29583 1.62350 -0.00001 +Cl 2.89271 -0.89933 -0.00000 +C -0.52419 1.34907 0.00000 +C -1.89501 1.15206 -0.00000 +H -4.38016 0.13404 -0.88176 +H -4.19743 -1.39363 -0.00009 +H -4.38013 0.13389 0.88186 +H -1.96409 -2.24044 -0.00000 +H 0.46625 -1.91225 0.00001 +H -0.11641 2.35419 0.00000 +H -2.55920 2.01189 -0.00001 diff --git a/qm_calculations/hammett_XYZs/24_acid_chloride_wb97xd.xyz b/qm_calculations/hammett_XYZs/24_acid_chloride_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..969a91ba92a113e3548b68f45bc56c9e857b6adc --- /dev/null +++ b/qm_calculations/hammett_XYZs/24_acid_chloride_wb97xd.xyz @@ -0,0 +1,22 @@ +20 +24_acid_chloride_wb97xd.log Energy: 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1.99938 1.83767 -1.12360 +H 4.40418 1.55852 -0.72715 diff --git a/qm_calculations/hammett_XYZs/TSA_amide_01-25_wb97xd.xyz b/qm_calculations/hammett_XYZs/TSA_amide_01-25_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..80c7053a3a14d5cd0312aa4c1c8aec68cf3089e1 --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_01-25_wb97xd.xyz @@ -0,0 +1,33 @@ +31 +TSA_amide_01-25_wb97xd.log Energy: -772550.3365128 +C -4.38095 1.78319 -0.35280 +C -3.30068 0.81320 0.04844 +C -2.36470 1.16109 1.03075 +C -1.35349 0.28401 1.40161 +C -1.27049 -0.96464 0.78914 +N -0.17157 -1.83665 1.12383 +C 1.38848 -1.71195 0.34542 +O 2.16983 -2.38266 0.98771 +Cl 0.82612 -2.65311 -1.40391 +C 1.60275 -0.25498 0.02225 +C 2.50993 0.42301 0.84164 +C 2.73724 1.78593 0.67483 +C 2.03824 2.44525 -0.32226 +F 2.24947 3.77218 -0.49320 +C 1.13521 1.80567 -1.15620 +C 0.92045 0.44395 -0.97617 +C -2.19213 -1.34008 -0.18039 +C -3.20005 -0.44917 -0.54272 +H -4.97303 2.09204 0.51489 +H -5.05862 1.34237 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index 0000000000000000000000000000000000000000..a7833fb18dd8f9473e525b325941bb568ba5adda --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_02-03_wb97xd.xyz @@ -0,0 +1,30 @@ +28 +TSA_amide_02-03_wb97xd.log Energy: -747883.2876546 +O 0.95419 -1.55570 1.57824 +C 1.35451 -1.05360 0.55731 +Cl 2.92400 -2.04409 -0.26073 +N 0.22445 -1.49447 -0.81469 +C -1.08537 -0.95298 -0.60877 +C -1.98513 -1.62927 0.21291 +C -3.22637 -1.06423 0.49046 +C -3.52656 0.17003 -0.06192 +F -4.73440 0.72325 0.20510 +C -2.64753 0.86240 -0.87928 +C -1.40903 0.29060 -1.14986 +C 1.56176 0.42410 0.35339 +C 2.15906 0.97333 -0.78285 +C 2.23383 2.35464 -0.92988 +C 1.71256 3.19443 0.05541 +C 1.11776 2.64709 1.18957 +C 1.03876 1.26397 1.33827 +H 0.63270 -1.19765 -1.69982 +H 0.22654 -2.51355 -0.79207 +H -1.72006 -2.59261 0.63619 +H -3.94656 -1.56957 1.12393 +H -2.92514 1.82672 -1.28945 +H -0.69453 0.81488 -1.77697 +H 2.57731 0.32500 -1.54583 +H 2.70487 2.77640 -1.81228 +H 0.71037 3.29452 1.95979 +H 0.56767 0.82779 2.21262 +H 1.77426 4.27210 -0.06121 diff --git a/qm_calculations/hammett_XYZs/TSA_amide_03-03_wb97xd.xyz b/qm_calculations/hammett_XYZs/TSA_amide_03-03_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..3c9d3ae09ac3412a42a140ff6a28dff4ae0a4878 --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_03-03_wb97xd.xyz @@ -0,0 +1,42 @@ +40 +TSA_amide_03-03_wb97xd.log Energy: -846547.6730885 +O 2.00028 1.88577 1.55449 +C 1.32886 1.95058 0.55460 +Cl 1.35827 3.81213 -0.30131 +N 2.22974 1.19115 -0.82533 +C 2.39970 -0.21778 -0.62216 +C 3.43525 -0.67031 0.19248 +C 3.55155 -2.02903 0.47052 +C 2.61711 -2.89470 -0.07380 +F 2.72660 -4.21850 0.19399 +C 1.57662 -2.46718 -0.88302 +C 1.46801 -1.10767 -1.15453 +C -0.05363 1.38023 0.40864 +C -0.89015 1.61461 -0.68466 +C -2.10080 0.94542 -0.79195 +C -2.52253 0.02020 0.17756 +C -1.67806 -0.19201 1.27015 +C -0.45874 0.47434 1.38558 +H 1.75494 1.39985 -1.70298 +H 3.11992 1.68856 -0.82145 +H 4.14636 0.03376 0.61170 +H 4.34918 -2.40935 1.09854 +H 0.86694 -3.18084 -1.28588 +H 0.65396 -0.74173 -1.77246 +H -0.60001 2.32544 -1.45147 +H -2.72916 1.15378 -1.65263 +H -1.95231 -0.89178 2.05115 +H 0.18964 0.27907 2.23332 +C -3.85948 -0.71047 0.00243 +C -5.00121 0.32186 -0.06321 +H -5.96277 -0.19024 -0.18132 +H -5.04264 0.91784 0.85488 +H -4.88334 1.00839 -0.90735 +C -4.15025 -1.67820 1.15722 +H -5.11170 -2.17222 0.98269 +H -3.38698 -2.45979 1.23782 +H -4.21576 -1.15797 2.11883 +C -3.82440 -1.51953 -1.30886 +H -3.67952 -0.87558 -2.18203 +H -3.01407 -2.25689 -1.29150 +H -4.77012 -2.05629 -1.44397 diff --git a/qm_calculations/hammett_XYZs/TSA_amide_05-03_wb97xd.xyz b/qm_calculations/hammett_XYZs/TSA_amide_05-03_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..877499c7a7cb5909dc7f86ced0a21fc97300cbd0 --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_05-03_wb97xd.xyz @@ -0,0 +1,33 @@ +31 +TSA_amide_05-03_wb97xd.log Energy: -959334.8046036 +O 1.94092 1.90034 1.54662 +C 1.28205 1.97148 0.53529 +Cl 1.27813 3.80519 -0.29157 +N 2.18791 1.21263 -0.83080 +C 2.37276 -0.19537 -0.62290 +C 3.39201 -0.63234 0.22012 +C 3.52270 -1.98968 0.49762 +C 2.61913 -2.86925 -0.07605 +F 2.74358 -4.19108 0.19073 +C 1.59533 -2.45681 -0.91399 +C 1.47191 -1.09837 -1.18478 +C -0.09640 1.36877 0.38930 +C -0.93700 1.60412 -0.70080 +C -2.14163 0.92421 -0.80905 +C -2.50864 0.00399 0.17563 +C -1.68110 -0.22978 1.26851 +C -0.47302 0.45469 1.37160 +H 1.72238 1.41075 -1.71642 +H 3.07461 1.71706 -0.82277 +H 4.07912 0.08183 0.66126 +H 4.30836 -2.35868 1.14709 +H 0.91029 -3.18100 -1.33993 +H 0.67153 -0.74530 -1.82750 +H -0.65765 2.32180 -1.46408 +H -2.79306 1.11110 -1.65664 +H -1.96356 -0.94273 2.03447 +H 0.18787 0.27126 2.21119 +C -3.80155 -0.74612 0.01276 +F -4.11043 -1.50122 1.08193 +F -4.84796 0.08229 -0.19757 +F -3.76409 -1.58139 -1.05364 diff --git a/qm_calculations/hammett_XYZs/TSA_amide_06-03_conf_1_wb97xd.xyz b/qm_calculations/hammett_XYZs/TSA_amide_06-03_conf_1_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f14ab75e61e3b817192973384b7c2b1284785a2b --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_06-03_conf_1_wb97xd.xyz @@ -0,0 +1,40 @@ +38 +TSA_amide_06-03_conf_1_wb97xd.log Energy: -892837.4797694 +O -2.70499 -1.58451 1.56657 +C -2.05323 -1.77942 0.57011 +Cl -2.36645 -3.61488 -0.24381 +N -2.82641 -0.90086 -0.83093 +C -2.76217 0.52006 -0.65544 +C -3.70733 1.15311 0.14920 +C -3.59884 2.51795 0.39940 +C -2.53713 3.20810 -0.16192 +F -2.42782 4.53716 0.07866 +C -1.58337 2.59971 -0.96217 +C -1.69947 1.23554 -1.20590 +C -0.59703 -1.43258 0.42015 +C 0.18379 -1.79480 -0.67818 +C 1.49549 -1.34965 -0.77983 +C 2.05944 -0.53245 0.21027 +C 1.26774 -0.17883 1.30860 +C -0.04702 -0.61999 1.41216 +H -2.39970 -1.20165 -1.70636 +H -3.78583 -1.24545 -0.81209 +H -4.52366 0.58490 0.58246 +H -4.32188 3.03615 1.01907 +H -0.76826 3.17933 -1.38037 +H -0.95851 0.73042 -1.81779 +H -0.22776 -2.42717 -1.45785 +H 2.08436 -1.62897 -1.64841 +H 1.68511 0.43634 2.09992 +H -0.65437 -0.33525 2.26459 +C 3.46256 -0.05449 0.09656 +C 4.47452 -0.90659 -0.36509 +C 3.80052 1.25865 0.45026 +C 5.78890 -0.45777 -0.46947 +H 4.23675 -1.93444 -0.62396 +C 5.11468 1.70762 0.34473 +H 3.02712 1.93963 0.79439 +C 6.11377 0.85096 -0.11550 +H 6.56143 -1.13516 -0.82095 +H 5.35670 2.73055 0.61711 +H 7.13847 1.20059 -0.19670 diff --git a/qm_calculations/hammett_XYZs/TSA_amide_09-03_wb97xd.xyz b/qm_calculations/hammett_XYZs/TSA_amide_09-03_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..285a681886463e759d82be2b7bd51d90200e332d --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_09-03_wb97xd.xyz @@ -0,0 +1,34 @@ +32 +TSA_amide_09-03_wb97xd.log Energy: -819731.0689830 +O 0.77539 2.25716 1.50714 +C 0.11222 2.01430 0.53043 +Cl -0.60646 3.70781 -0.38501 +N 1.22971 1.62830 -0.86347 +C 1.91278 0.38633 -0.65676 +C 3.04113 0.35249 0.15999 +C 3.65439 -0.86476 0.44163 +C 3.11100 -2.01733 -0.10139 +F 3.70552 -3.20454 0.16948 +C 1.98784 -2.00919 -0.91288 +C 1.38153 -0.78821 -1.18774 +C -0.93468 0.94548 0.44770 +C -1.83411 0.80176 -0.60516 +C -2.71718 -0.27382 -0.65220 +C -2.69998 -1.22745 0.37227 +C -1.79742 -1.08891 1.43450 +C -0.92461 -0.01464 1.46767 +H 0.70536 1.63998 -1.73710 +H 1.86841 2.42319 -0.86612 +H 3.43999 1.27051 0.57851 +H 4.53509 -0.91895 1.07147 +H 1.59573 -2.93650 -1.31468 +H 0.49185 -0.75308 -1.80865 +H -1.86391 1.53971 -1.39993 +H -3.41116 -0.35016 -1.48071 +H -1.79298 -1.83421 2.22316 +H -0.21952 0.08584 2.28592 +O -3.51143 -2.30631 0.42270 +C -4.45728 -2.49495 -0.62055 +H -3.96110 -2.61825 -1.58992 +H -4.99458 -3.41038 -0.37239 +H -5.16638 -1.66100 -0.66921 diff --git a/qm_calculations/hammett_XYZs/TSA_amide_12-03_wb97xd.xyz b/qm_calculations/hammett_XYZs/TSA_amide_12-03_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bb562ae9c6664a547bd07639aa582f56b82d29b8 --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_12-03_wb97xd.xyz @@ -0,0 +1,30 @@ +28 +TSA_amide_12-03_wb97xd.log Energy: -1036274.3512836 +O 0.64499 2.21792 1.56971 +C 0.03614 2.02602 0.54398 +Cl -0.65188 3.71825 -0.31056 +N 1.21870 1.68625 -0.79714 +C 1.90353 0.44183 -0.59989 +C 2.99225 0.38909 0.26772 +C 3.60629 -0.83164 0.53170 +C 3.10358 -1.96814 -0.08020 +F 3.69933 -3.15800 0.17314 +C 2.01999 -1.94076 -0.94356 +C 1.41246 -0.71653 -1.20039 +C -0.99598 0.94137 0.36747 +C -1.83176 0.83078 -0.74434 +C -2.69609 -0.25064 -0.87021 +C -2.71326 -1.22117 0.12781 +C -1.89203 -1.12892 1.24506 +C -1.03079 -0.04168 1.35718 +H 0.74762 1.72554 -1.70029 +H 1.85251 2.48341 -0.73989 +H 3.36043 1.29473 0.73799 +H 4.45728 -0.90098 1.19973 +H 1.65924 -2.85562 -1.39970 +H 0.55325 -0.66716 -1.86213 +H -1.82314 1.59261 -1.51620 +H -3.35058 -0.33296 -1.73083 +H -1.91691 -1.89200 2.01519 +H -0.37407 0.04250 2.21604 +Cl -3.79731 -2.58841 -0.02884 diff --git a/qm_calculations/hammett_XYZs/TSA_amide_15-03_conf_1_wb97xd.xyz b/qm_calculations/hammett_XYZs/TSA_amide_15-03_conf_1_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..df0f03a9d51470f06dc3548b11bea5de009b56c4 --- /dev/null +++ b/qm_calculations/hammett_XYZs/TSA_amide_15-03_conf_1_wb97xd.xyz @@ -0,0 +1,34 @@ +32 +TSA_amide_15-03_conf_1_wb97xd.log Energy: -1006518.8592720 +C -5.75468 -0.92085 -0.17960 +C -4.78524 -1.86276 0.12333 +C -3.45294 -1.53569 -0.10742 +C -3.12897 -0.28926 -0.63831 +N -1.74645 0.05334 -0.81192 +C -0.94372 0.51254 0.73354 +O -1.40762 -0.11725 1.65266 +Cl -1.55713 2.45608 0.70655 +C -4.12049 0.64347 -0.93291 +C -5.45544 0.32581 -0.70530 +H -5.06696 -2.82539 0.53455 +H -2.67043 -2.25003 0.12572 +H -1.62571 0.80483 -1.49066 +H -3.85560 1.61475 -1.33766 +H -6.24844 1.03065 -0.92753 +H -1.20959 -0.75156 -1.13825 +F -7.05369 -1.23452 0.04261 +C 0.51858 0.50765 0.36090 +C 1.34885 -0.34701 1.08297 +C 1.05700 1.26291 -0.68369 +C 2.70430 -0.45870 0.77959 +H 0.93482 -0.93061 1.89769 +C 2.40120 1.15554 -1.00586 +H 0.43567 1.95559 -1.24091 +C 3.21119 0.29434 -0.27131 +H 3.32565 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-3.82673 3.17716 -0.76474 +H -3.65740 2.72968 0.93407 +H -4.85964 1.92305 -0.08246 +H -0.62393 1.41032 -0.88580 +H -1.24148 2.81565 0.00842 +H -1.59911 2.64152 -1.70480 +H -4.48947 -0.90194 -2.59429 +H -5.22821 0.07907 -1.33972 +C 5.21357 0.26503 0.24086 +C 5.25106 1.78421 0.49457 +H 4.61338 2.06957 1.33749 +H 6.27311 2.10688 0.72580 +H 4.91055 2.33636 -0.38842 +C 5.69986 -0.46988 1.50490 +H 5.68688 -1.55507 1.35449 +H 6.72619 -0.17120 1.74933 +H 5.07081 -0.24252 2.37171 +C 6.18662 -0.05318 -0.90251 +H 6.23491 -1.12782 -1.10982 +H 5.91090 0.46425 -1.82803 +H 7.19456 0.27570 -0.62710 diff --git a/qm_calculations/hammett_XYZs/amine_15-base_wb97xd.xyz b/qm_calculations/hammett_XYZs/amine_15-base_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7a0b66b60da32aa20bcbfd3a6e9ed7090fc97698 --- /dev/null +++ b/qm_calculations/hammett_XYZs/amine_15-base_wb97xd.xyz @@ -0,0 +1,48 @@ +46 +amine_15-base_wb97xd.log Energy: -2075234.7094660 +C -3.69273 -0.17239 0.03713 +C -3.38551 -1.00933 1.10466 +C -2.07040 -1.40647 1.31403 +C -1.04253 -0.97300 0.45978 +N 0.26087 -1.39727 0.63197 +C -1.37994 -0.12807 -0.61178 +C -2.69374 0.27063 -0.82337 +H -4.16430 -1.35448 1.77691 +H -1.83463 -2.06123 2.14843 +H 0.48677 -1.75187 1.55106 +H -0.60106 0.21265 -1.28657 +H -2.93065 0.92340 -1.65709 +H 0.99691 -0.80290 0.23297 +N 2.52805 0.32285 -0.51418 +C 3.52638 -0.73982 -0.84992 +C 2.82518 1.24545 0.62483 +C 2.02004 1.01580 -1.69383 +C 2.87533 -1.74432 -1.81975 +C 4.82022 -0.22900 -1.52106 +C 3.87689 -1.51495 0.43322 +C 3.21546 0.40915 1.85776 +C 3.91480 2.29900 0.33253 +C 1.53995 2.00883 0.99932 +H 1.21781 1.69783 -1.41151 +H 1.59107 0.29880 -2.39588 +H 2.77717 1.60256 -2.23634 +H 3.48425 -2.65374 -1.85167 +H 1.86980 -2.02250 -1.48925 +H 2.81661 -1.36254 -2.84327 +H 5.37654 -1.08205 -1.92461 +H 5.48295 0.29369 -0.82946 +H 4.60358 0.44318 -2.35672 +C 4.30711 -0.61512 1.58320 +H 2.99525 -2.09305 0.74102 +H 4.66330 -2.23928 0.19208 +H 3.52000 1.09723 2.65463 +H 2.31893 -0.11494 2.21534 +H 3.91229 3.05252 1.12771 +H 3.72377 2.81891 -0.61149 +H 4.91911 1.87458 0.28783 +H 0.67613 1.33837 1.04007 +H 1.31486 2.82670 0.30884 +H 1.66727 2.45592 1.99065 +H 4.49054 -1.21562 2.48106 +H 5.25353 -0.11449 1.34683 +Br -5.48827 0.37585 -0.24533 diff --git a/qm_calculations/hammett_XYZs/amine_24-base_wb97xd.xyz b/qm_calculations/hammett_XYZs/amine_24-base_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..445eede4691056f6b67258e1cc90c579da66f3f8 --- /dev/null +++ b/qm_calculations/hammett_XYZs/amine_24-base_wb97xd.xyz @@ -0,0 +1,52 @@ +50 +amine_24-base_wb97xd.log Energy: -510366.7576398 +C -4.46593 0.11232 -0.02721 +C -4.11299 1.25188 -0.76374 +C -2.80460 1.71682 -0.81562 +C -1.78297 1.05137 -0.11891 +N -0.48153 1.51715 -0.12297 +C -2.12953 -0.09011 0.62941 +C -3.43854 -0.54423 0.66971 +H -4.88371 1.78648 -1.31453 +H -2.56467 2.60247 -1.39863 +H -0.24870 2.15355 -0.87293 +H -1.35590 -0.61441 1.18254 +H -3.66172 -1.42768 1.26130 +H 0.25805 0.83153 0.06814 +N 1.82177 -0.46021 0.39438 +C 2.83163 0.44198 1.02943 +C 2.10243 -0.98704 -0.97650 +C 1.31710 -1.47861 1.30961 +C 2.20084 1.09772 2.27236 +C 4.12925 -0.25729 1.49090 +C 3.17220 1.57631 0.04602 +C 2.47835 0.19044 -1.89522 +C 3.19483 -2.07642 -1.03756 +C 0.81196 -1.60128 -1.55265 +H 0.51894 -2.04801 0.83351 +H 0.88236 -1.00808 2.19331 +H 2.07749 -2.19698 1.65307 +H 2.81721 1.94994 2.57680 +H 1.19347 1.46813 2.05816 +H 2.15109 0.41658 3.12697 +H 4.69654 0.42451 2.13385 +H 4.78031 -0.54041 0.66243 +H 3.91630 -1.15637 2.07693 +C 3.57973 1.07790 -1.33339 +H 2.29113 2.22448 -0.05318 +H 3.96752 2.18689 0.48875 +H 2.76764 -0.21610 -2.87111 +H 1.57911 0.79984 -2.05762 +H 3.16834 -2.56177 -2.01934 +H 3.02731 -2.85248 -0.28404 +H 4.20170 -1.67960 -0.89717 +H -0.05239 -0.95495 -1.37222 +H 0.59611 -2.59388 -1.14693 +H 0.92611 -1.71814 -2.63530 +H 3.75326 1.92751 -2.00309 +H 4.52688 0.52790 -1.27965 +C -5.86820 -0.33712 -0.01941 +C -6.37522 -1.42281 0.57769 +H -6.55136 0.30567 -0.57511 +H -7.43586 -1.64502 0.50886 +H -5.76634 -2.12112 1.14672 diff --git a/qm_calculations/hammett_XYZs/amine_25-base_wb97xd.xyz b/qm_calculations/hammett_XYZs/amine_25-base_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f816e12ddf031fbd0ead7341eaaab1bbc995a0fd --- /dev/null +++ b/qm_calculations/hammett_XYZs/amine_25-base_wb97xd.xyz @@ -0,0 +1,51 @@ +49 +amine_25-base_wb97xd.log Energy: -486476.6176151 +C -4.72063 0.03898 -0.25948 +C -4.45731 -0.00305 1.11242 +C -3.17969 -0.25795 1.60656 +C -2.10678 -0.48625 0.73306 +N -0.83358 -0.78891 1.20670 +C -2.36406 -0.45006 -0.64724 +C -3.64446 -0.19150 -1.12462 +H -5.26803 0.16847 1.81721 +H -3.00922 -0.28451 2.68023 +H -0.66093 -0.49944 2.16042 +H -1.55059 -0.63223 -1.34380 +H -3.81046 -0.17055 -2.19975 +H -0.05860 -0.53689 0.58406 +N 1.57995 -0.01081 -0.58399 +C 2.53981 -1.11058 -0.26092 +C 1.88514 1.36729 -0.09240 +C 1.13099 -0.03732 -1.97176 +C 1.87471 -2.46253 -0.58169 +C 3.87219 -1.05983 -1.04081 +C 2.82007 -1.09692 1.25278 +C 2.19956 1.30278 1.41382 +C 3.03247 2.08040 -0.84050 +C 0.62669 2.24341 -0.24469 +H 0.33915 0.69624 -2.12400 +H 0.70346 -1.01258 -2.21009 +H 1.92228 0.16966 -2.70918 +H 2.44359 -3.26306 -0.09753 +H 0.84878 -2.50003 -0.20236 +H 1.86260 -2.68176 -1.65348 +H 4.40199 -2.00995 -0.91145 +H 4.53835 -0.26656 -0.69776 +H 3.70595 -0.92232 -2.11360 +C 3.25352 0.26570 1.77473 +H 1.90585 -1.40690 1.77648 +H 3.58225 -1.85491 1.46710 +H 2.50972 2.30173 1.74147 +H 1.27053 1.06613 1.94954 +H 3.03330 3.14304 -0.57400 +H 2.90332 2.01537 -1.92539 +H 4.01738 1.68121 -0.59232 +H -0.26937 1.71522 0.09549 +H 0.46484 2.57719 -1.27374 +H 0.74252 3.14356 0.36786 +H 3.38310 0.22700 2.86200 +H 4.22782 0.54589 1.35680 +C -6.09879 0.34292 -0.79321 +H -6.16190 1.36950 -1.17358 +H -6.36425 -0.32635 -1.61829 +H -6.85858 0.23299 -0.01363 diff --git a/qm_calculations/hammett_XYZs/amine_36-base_wb97xd.xyz b/qm_calculations/hammett_XYZs/amine_36-base_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..bf94568c640971a3b27702086b42e6f2c7d59ae4 --- /dev/null +++ b/qm_calculations/hammett_XYZs/amine_36-base_wb97xd.xyz @@ -0,0 +1,60 @@ +58 +amine_36-base_wb97xd.log Energy: -677862.2376015 +C 2.73991 0.40479 0.24548 +C 2.54641 -0.61677 -0.69891 +C 1.28719 -1.13800 -0.94491 +C 0.16308 -0.66651 -0.23659 +N -1.07901 -1.20152 -0.43499 +C 0.35545 0.36046 0.71396 +C 1.61364 0.88651 0.93432 +H 3.38695 -0.99443 -1.27269 +H 1.15801 -1.91670 -1.69171 +H -1.21355 -1.77625 -1.25389 +H -0.49905 0.73211 1.27063 +H 1.74539 1.68310 1.66016 +H -1.90519 -0.67683 -0.12151 +N -3.59048 0.28795 0.43373 +C -4.47955 -0.85060 0.82613 +C -3.93733 1.06696 -0.79576 +C -3.22648 1.13522 1.56578 +C -3.77215 -1.68059 1.91396 +C -5.85639 -0.43705 1.39065 +C -4.67312 -1.77245 -0.39140 +C -4.15909 0.08428 -1.96047 +C -5.15981 1.99684 -0.64496 +C -2.73661 1.95039 -1.18596 +H -2.51322 1.89673 1.25062 +H -2.73240 0.54122 2.33681 +H -4.07672 1.65288 2.03530 +H -4.27657 -2.64779 2.00808 +H -2.72559 -1.86881 1.65461 +H -3.80970 -1.20260 2.89719 +H -6.33109 -1.30898 1.85364 +H -6.53806 -0.06394 0.62477 +H -5.76196 0.33137 2.16365 +C -5.13890 -1.03529 -1.63923 +H -3.71790 -2.27053 -0.60526 +H -5.38566 -2.55844 -0.11627 +H -4.49675 0.65709 -2.83168 +H -3.18918 -0.35733 -2.22616 +H -5.20301 2.67953 -1.50060 +H -5.08572 2.60894 0.25934 +H -6.10649 1.45527 -0.61081 +H -1.79633 1.39322 -1.13298 +H -2.64752 2.84502 -0.56316 +H -2.86737 2.29264 -2.21764 +H -5.20199 -1.73056 -2.48362 +H -6.14834 -0.63246 -1.49401 +C 4.05620 1.03149 0.49753 +O 4.14289 2.15611 0.98465 +C 5.31555 0.28694 0.15704 +C 5.46146 -1.07884 0.42383 +C 6.39271 1.00099 -0.37947 +C 6.66922 -1.72020 0.15626 +H 4.63948 -1.63762 0.86080 +C 7.59039 0.35433 -0.66833 +H 6.28112 2.06356 -0.57212 +C 7.73113 -1.00752 -0.39827 +H 6.77969 -2.77670 0.38081 +H 8.41618 0.91241 -1.09896 +H 8.66845 -1.51089 -0.61575 diff --git a/qm_calculations/hammett_XYZs/amine_37-base_wb97xd.xyz b/qm_calculations/hammett_XYZs/amine_37-base_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..7b10e8b35e1a1089036d7856b832ecaa96a13562 --- /dev/null +++ b/qm_calculations/hammett_XYZs/amine_37-base_wb97xd.xyz @@ -0,0 +1,59 @@ +57 +amine_37-base_wb97xd.log Energy: -716200.6098155 +C 2.51438 1.06763 -0.14213 +C 2.13973 1.29968 -1.46065 +C 0.87470 0.92070 -1.89809 +C -0.03476 0.30291 -1.02316 +N -1.28262 -0.11819 -1.46027 +C 0.36545 0.08068 0.30566 +C 1.62931 0.46229 0.74285 +H 2.83820 1.77677 -2.14160 +H 0.58345 1.10577 -2.92866 +H -1.61269 0.33236 -2.30325 +H -0.32464 -0.39352 0.99671 +H 1.93167 0.28921 1.77141 +H -2.01262 -0.18507 -0.74191 +N -3.56234 -0.31131 0.61141 +C -4.35252 -1.44725 0.04348 +C -4.14989 1.06238 0.55292 +C -2.96996 -0.62514 1.90756 +C -3.43769 -2.68129 -0.07143 +C -5.58229 -1.86592 0.87894 +C -4.79359 -1.07982 -1.38487 +C -4.61424 1.34731 -0.88758 +C -5.31006 1.30912 1.54110 +C -3.04953 2.09212 0.87401 +H -2.31245 0.18422 2.22551 +H -2.35083 -1.52067 1.83157 +H -3.70260 -0.79278 2.71219 +H -3.91147 -3.41536 -0.73135 +H -2.46656 -2.41742 -0.50164 +H -3.27461 -3.17480 0.89118 +H -5.95432 -2.82949 0.51395 +H -6.40603 -1.15323 0.81356 +H -5.32726 -1.99374 1.93528 +C -5.50836 0.26154 -1.46905 +H -3.90235 -1.05227 -2.02607 +H -5.43345 -1.88495 -1.76391 +H -5.12534 2.31684 -0.89625 +H -3.72381 1.45140 -1.52199 +H -5.52675 2.38210 1.58473 +H -5.04721 0.98674 2.55350 +H -6.23179 0.80105 1.25295 +H -2.12193 1.86327 0.34028 +H -2.82935 2.15787 1.94341 +H -3.38644 3.08432 0.55633 +H -5.74844 0.49395 -2.51248 +H -6.46395 0.22225 -0.93269 +C 4.81531 0.63153 0.23657 +C 4.72775 -0.66588 -0.26883 +C 6.03468 1.12380 0.71000 +C 5.86592 -1.47301 -0.29972 +H 3.78544 -1.05404 -0.63778 +C 7.16983 0.32243 0.68030 +H 6.08290 2.13539 1.09915 +C 7.06033 -0.96386 0.17414 +H 5.81904 -2.48460 -0.68821 +H 8.12421 0.68790 1.04339 +O 3.75607 1.49520 0.30739 +F 8.17013 -1.75180 0.14370 diff --git a/qm_calculations/hammett_XYZs/amine_47-base_wb97xd.xyz b/qm_calculations/hammett_XYZs/amine_47-base_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..f51ef1108424ebf380fc86d1ffba92dfe6422b0a --- /dev/null +++ b/qm_calculations/hammett_XYZs/amine_47-base_wb97xd.xyz @@ -0,0 +1,59 @@ +57 +amine_47-base_wb97xd.log Energy: -653943.7295278 +C -2.90069 0.86135 0.15618 +C -2.53702 1.05539 1.48390 +C -1.26114 0.70216 1.91166 +C -0.32951 0.14858 1.01757 +N 0.93120 -0.24763 1.44320 +C -0.71845 -0.03578 -0.32018 +C -1.99318 0.32018 -0.74751 +H -3.25277 1.48256 2.17990 +H -0.97912 0.85790 2.94964 +H 1.24130 0.17955 2.30580 +H -0.01139 -0.46063 -1.02614 +H -2.28727 0.17585 -1.78285 +H 1.66614 -0.25190 0.72682 +N 3.23307 -0.24012 -0.61860 +C 4.07768 -1.35746 -0.09412 +C 3.74860 1.15799 -0.49681 +C 2.66281 -0.52787 -1.93058 +C 3.22701 -2.64051 -0.03982 +C 5.33240 -1.67579 -0.93698 +C 4.49192 -1.03049 1.35189 +C 4.18987 1.40304 0.95815 +C 4.89886 1.50610 -1.46565 +C 2.59877 2.14368 -0.78080 +H 1.96667 0.26029 -2.21797 +H 2.08900 -1.45556 -1.89613 +H 3.40620 -0.62467 -2.73713 +H 3.73468 -3.37782 0.59066 +H 2.24139 -2.44581 0.39439 +H 3.09441 -3.09850 -1.02444 +H 5.74822 -2.63666 -0.61469 +H 6.11980 -0.92787 -0.82943 +H 5.09180 -1.76448 -2.00067 +C 5.13614 0.34082 1.49902 +H 3.59724 -1.07628 1.98723 +H 5.17040 -1.81754 1.70056 +H 4.64896 2.39673 1.01363 +H 3.29147 1.43188 1.58908 +H 5.06611 2.58874 -1.45602 +H 4.65329 1.22196 -2.49370 +H 5.84213 1.02700 -1.19853 +H 1.68170 1.84584 -0.26336 +H 2.38003 2.24405 -1.84779 +H 2.88363 3.13708 -0.41902 +H 5.35829 0.53988 2.55327 +H 6.09535 0.37433 0.96872 +C -5.18759 0.36910 -0.24518 +C -5.06215 -0.94242 0.21447 +C -6.41980 0.84260 -0.70464 +C -6.18260 -1.77502 0.20988 +H -4.10792 -1.31321 0.57161 +C -7.52566 0.00018 -0.70238 +H -6.49314 1.86645 -1.05759 +C -7.41538 -1.31505 -0.24528 +H -6.08081 -2.79510 0.56859 +H -8.48005 0.37450 -1.06072 +H -8.28049 -1.97042 -0.24486 +O -4.15379 1.26517 -0.28221 diff --git a/qm_calculations/hammett_XYZs/hammett_analysis_summarized.xlsx b/qm_calculations/hammett_XYZs/hammett_analysis_summarized.xlsx new file mode 100644 index 0000000000000000000000000000000000000000..93c21ea3b653abd2c64bdc7b12d9ed8c0003dfee Binary files /dev/null and b/qm_calculations/hammett_XYZs/hammett_analysis_summarized.xlsx differ diff --git a/qm_calculations/reaction_mechanism_XYZs/.DS_Store b/qm_calculations/reaction_mechanism_XYZs/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..e8c7a5945ca9a22d74a565536ce8ee9fab91164f Binary files /dev/null and b/qm_calculations/reaction_mechanism_XYZs/.DS_Store differ diff --git a/qm_calculations/reaction_mechanism_XYZs/all_investigated_rxn_mechanisms.dat b/qm_calculations/reaction_mechanism_XYZs/all_investigated_rxn_mechanisms.dat new file mode 100644 index 0000000000000000000000000000000000000000..f05ce797ac38c8a5f7c970533487c6b8b157bf5f --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/all_investigated_rxn_mechanisms.dat @@ -0,0 +1,312 @@ + GoodVibes v3.2 2025/07/27 14:43:20 + Citation: Luchini, G.; Alegre-Requena, J. V.; Funes-Ardoiz, I.; Paton, R. S. F1000Research, 2020, 9, 291. + GoodVibes version 3.2 DOI: 10.12688/f1000research.22758.1 + +o Requested: --pes amide_coupling_mechanisms.yaml --graph amide_coupling_mechanisms.yaml -c 1 --spc qz + + Temperature = 298.15 Kelvin Concentration = 1.0 mol/L + All energetic values below shown in Hartree unless otherwise specified. + + Using vibrational scale factor 1.0 for wB97XD/6-31+G(d,p) level of theory + + Caution! Implicit solvation (SMD/CPCM) detected. Enthalpic and entropic terms cannot be safely separated. Use them at your own risk! + + Entropic quasi-harmonic treatment: frequency cut-off value of 100.0 wavenumbers will be applied. + QS = Grimme: Using a mixture of RRHO and Free-rotor vibrational entropies. + REF: Grimme, S. Chem. Eur. J. 2012, 18, 9955-9964 + + Combining final single point energy with thermal corrections. + + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC + ********************************************************************************************************************************************** +o acid_01-base_C_conf_1_wb97xd -1353.528073 -1353.157222 0.412749 -1353.092426 0.073974 0.068473 -1353.166400 -1353.160899 +o acid_01-base_D_conf_1_wb97xd -1353.531365 -1353.161141 0.412823 -1353.095725 0.071734 0.067532 -1353.167459 -1353.163258 +o acid_chloride_01_wb97xd -904.512667 -904.294316 0.093494 -904.410044 0.040909 0.039933 -904.450953 -904.449977 +o amine_01_wb97xd -213.850256 -213.774105 0.149571 -213.693070 0.033479 0.033493 -213.726549 -213.726562 +o amine_01-base_wb97xd -662.400405 -662.171947 0.452140 -661.927038 0.064818 0.062450 -661.991857 -661.989488 +o amine_04_wb97xd -402.183084 -402.033259 0.151055 -402.022796 0.038994 0.038662 -402.061790 -402.061458 +o amine_04-base_wb97xd -850.734460 -850.432856 0.453231 -850.258145 0.072474 0.067865 -850.330619 -850.326010 +o amine_04-Hbase_wb97xd -851.205421 -850.905020 0.470633 -850.712414 0.068664 0.065432 -850.781078 -850.777847 +o amine_09_wb97xd -525.989291 -525.810418 0.340994 -525.635008 0.049003 0.047643 -525.684011 -525.682651 +o amine_09-base_wb97xd -974.541860 -974.210498 0.643209 -973.871412 0.079751 0.075029 -973.951163 -973.946441 +o amine_30_wb97xd -366.291140 -366.162152 0.174001 -366.107370 0.039535 0.039466 -366.146905 -366.146836 +o amine_30-base_wb97xd -814.841757 -814.560539 0.476800 -814.342448 0.067837 0.065320 -814.410285 -814.407768 +o base_wb97xd -448.539580 -448.386223 0.309065 -448.218187 0.044330 0.044220 -448.262517 -448.262407 +o dye_neg_1_isomer_a_wb97xd_stable -11879.748325 -11869.168644 0.299120 -11879.419233 0.090877 0.084487 -11879.510111 -11879.503721 +o dye_neg_1_isomer_b_wb97xd -11879.730100 -11869.154655 0.299800 -11879.401087 0.088514 0.082683 -11879.489602 -11879.483770 +o dye_neg_2_isomer_a_wb97xd_stable -11879.254657 -11868.677904 0.285659 -11878.939441 0.088839 0.083355 -11879.028280 -11879.022796 +o dye_neg_2_isomer_b_wb97xd -11879.231919 -11868.658446 0.286234 -11878.916734 0.087180 0.081933 -11879.003915 -11878.998667 +o dye_neutral_isomer_a_wb97xd_stable -11880.218777 -11869.640526 0.313308 -11879.876131 0.088776 0.082873 -11879.964908 -11879.959005 +o dye_neutral_isomer_b_wb97xd -11880.198608 -11869.618212 0.310009 -11879.857812 0.092734 0.085947 -11879.950547 -11879.943759 +o dye_neutral_isomer_c_wb97xd -11880.197197 -11869.616990 0.310201 -11879.856337 0.092724 0.085774 -11879.949061 -11879.942110 +o dye_neutral_isomer_d_wb97xd -11880.198461 -11869.618452 0.310676 -11879.857153 0.092549 0.085742 -11879.949702 -11879.942895 +o dye-Hbase_neg1_isomer_a_wb97xd -12328.766378 -12318.051835 0.616195 -12328.106343 0.118795 0.109440 -12328.225138 -12328.215783 +o dye-Hbase_neg1_isomer_b_wb97xd -12328.796076 -12318.070082 0.617467 -12328.134917 0.119302 0.109681 -12328.254219 -12328.244598 +o dye-Hbase_neg1_isomer_c_wb97xd -12328.766684 -12318.048747 0.615374 -12328.107176 0.120163 0.110439 -12328.227339 -12328.217615 +o dye-Hbase_neg1_isomer_cc_wb97xd -12328.791744 -12318.072327 0.616508 -12328.131115 0.120877 0.110715 -12328.251993 -12328.241831 +o dye-Hbase_neg1_isomer_d_wb97xd -12328.783896 -12318.070295 0.617167 -12328.123485 0.118569 0.108867 -12328.242054 -12328.232351 +o dye-Hbase_neg1_isomer_e_wb97xd -12328.785879 -12318.069504 0.617536 -12328.125342 0.117922 0.108382 -12328.243264 -12328.233724 +o dye-Hbase_neg2_isomer_a_wb97xd -12777.364865 -12766.506187 0.922397 -12776.385335 0.145911 0.133719 -12776.531247 -12776.519054 +o dye-Hbase_neg2_isomer_b_wb97xd -12777.348754 -12766.496215 0.921791 -12776.370203 0.146718 0.133839 -12776.516921 -12776.504042 +o H_base_b_wb97xd_stable -449.010116 -448.856897 0.317909 -448.679302 0.045737 0.045428 -448.725039 -448.724730 +o INT1_A_01-04_conf_1_wb97xd -1306.705465 -1306.339013 0.245800 -1306.440379 0.065608 0.061216 -1306.505986 -1306.501595 +o INT1_A_01-09_conf_1_wb97xd -1430.505800 -1430.110102 0.435722 -1430.046518 0.074298 0.069449 -1430.120816 -1430.115967 +o INT1_B_gen-base_01-01_conf_1_wb97xd -1566.921818 -1566.476472 0.546587 -1566.344620 0.088271 0.082192 -1566.432892 -1566.426812 +o INT1_B_gen-base_01-04_conf_1_wb97xd -1755.254510 -1754.736323 0.548129 -1754.673272 0.096474 0.088269 -1754.769746 -1754.761541 +o INT1_B_gen-base_01-04_conf_4_wb97xd_stable -1755.258101 -1754.740342 0.548431 -1754.676780 0.094830 0.087335 -1754.771610 -1754.764115 +o INT1_B_gen-base_01-09_conf_1_wb97xd -1879.056735 -1878.508961 0.737823 -1878.281270 0.105993 0.096581 -1878.387262 -1878.377851 +o INT1_B_gen-base_01-09_conf_2_wb97xd -1879.057546 -1878.509709 0.737581 -1878.282221 0.105454 0.096471 -1878.387675 -1878.378692 +o INT1_B_gen-base_01-09_conf_3_wb97xd -1879.057546 -1878.509710 0.737603 -1878.282213 0.105333 0.096414 -1878.387546 -1878.378627 +o INT1_B_gen-base_01-09_conf_4_wb97xd -1879.056603 -1878.508606 0.737259 -1878.281375 0.107436 0.097494 -1878.388810 -1878.378868 +o INT1_B_gen-base_01-30_conf_1_wb97xd -1719.363654 -1718.865869 0.571658 -1718.758541 0.095637 0.088053 -1718.854178 -1718.846594 +o INT1_C_gen-base_01-04_conf_1_wb97xd -1755.721846 -1755.203194 0.565248 -1755.124407 0.092821 0.085877 -1755.217228 -1755.210285 +o INT1_D_gen-base_01-04_conf_1_wb97xd -1755.725560 -1755.207651 0.565009 -1755.128416 0.092837 0.085626 -1755.221252 -1755.214042 +o INT2_A_01-04_conf_1_wb97xd -1306.714099 -1306.351262 0.247052 -1306.448685 0.063750 0.059900 -1306.512435 -1306.508584 +o INT2_A_01-04_conf_2_wb97xd -1306.713769 -1306.351306 0.247820 -1306.447619 0.063631 0.059811 -1306.511251 -1306.507430 +o INT2_A_01-04_conf_3_wb97xd -1306.713718 -1306.351240 0.247905 -1306.447571 0.063035 0.059551 -1306.510606 -1306.507122 +o INT2_A_tetrahedral_const_01-04_conf_1_wb97xd -1306.641880 -1306.280569 0.249541 -1306.374764 0.061122 0.057698 -1306.435885 -1306.432462 +o INT2_A_tetrahedral_const_01-04_conf_2_wb97xd_stable -1306.647005 -1306.285964 0.249081 -1306.380262 0.061417 0.057921 -1306.441679 -1306.438183 +o INT2_B_gen-base_01-01_conf_1_wb97xd -1566.946400 -1566.506499 0.550758 -1566.365646 0.084243 0.080387 -1566.449890 -1566.446034 +o INT2_B_gen-base_01-04_conf_1_wb97xd -1755.272365 -1754.760119 0.551894 -1754.689092 0.088868 0.083840 -1754.777960 -1754.772932 +o INT2_B_gen-base_01-04_conf_4_wb97xd_stable -1755.271354 -1754.759151 0.551278 -1754.688451 0.090328 0.084577 -1754.778779 -1754.773028 +o INT2_B_gen-base_01-09_conf_1_wb97xd -1879.058680 -1878.516139 0.741468 -1878.280512 0.101864 0.094380 -1878.382375 -1878.374892 +o INT2_B_gen-base_01-09_conf_2_wb97xd -1879.040428 -1878.498283 0.742236 -1878.261972 0.101185 0.093493 -1878.363158 -1878.355466 +o INT2_B_gen-base_01-30_conf_1_wb97xd -1719.352740 -1718.861513 0.576505 -1718.745215 0.087063 0.082607 -1718.832278 -1718.827823 +o INT2_B_tetrahedral_const_gen-base_01-04_conf_1_wb97xd -1755.204265 -1754.693197 0.552685 -1754.621712 0.084893 0.080457 -1754.706604 -1754.702169 +o INT2_B_tetrahedral_const_gen-base_01-04_conf_2_wb97xd_stable -1755.204555 -1754.693226 0.552132 -1754.621495 0.088744 0.082943 -1754.710239 -1754.704438 +o INT3_A_01-04_conf_1_wb97xd -1306.727294 -1306.362622 0.244139 -1306.464362 0.065599 0.060926 -1306.529962 -1306.525289 +o INT3_A_01-09_conf_1_wb97xd -1430.521157 -1430.127087 0.433625 -1430.063485 0.075594 0.070545 -1430.139080 -1430.134030 +o INT3_A_01-30_conf_1_wb97xd -1270.820151 -1270.476763 0.267650 -1270.533057 0.064313 0.061048 -1270.597371 -1270.594105 +o INT3_B_base_01-04_conf_1_wb97xd_stable -1755.313781 -1754.802032 0.554159 -1754.728111 0.091152 0.084749 -1754.819263 -1754.812860 +o INT3_B_base_01-04_conf_3_wb97xd -1755.312058 -1754.800704 0.555446 -1754.724854 0.090385 0.084814 -1754.815239 -1754.809668 +o INT3_B_base_01-04_conf_4_wb97xd -1755.303001 -1754.791839 0.560768 -1754.711836 0.087625 0.082218 -1754.799461 -1754.794054 +o INT3_B_base_01-04_conf_qrc_wb97xd -1755.303995 -1754.792778 0.554551 -1754.717584 0.091113 0.085082 -1754.808697 -1754.802666 +o INT3_B_Cl_01-04_conf_1_wb97xd_stable -1755.274844 -1754.759247 0.547059 -1754.695176 0.093546 0.086534 -1754.788722 -1754.781710 +o INT3_B_Cl_01-04_conf_4_wb97xd -1755.272650 -1754.757918 0.547701 -1754.692733 0.092808 0.085861 -1754.785541 -1754.778594 +o TS_A_01-01_conf_1_wb97xd -1118.354129 -1118.063935 0.245617 -1118.092266 0.056128 0.054104 -1118.148394 -1118.146370 +o TS_A_01-01_conf_5_wb97xd -1118.356567 -1118.066290 0.245646 -1118.094750 0.055609 0.053828 -1118.150358 -1118.148578 +o TS_A_01-04_conf_1_wb97xd -1306.683803 -1306.320665 0.248085 -1306.418037 0.060661 0.057856 -1306.478698 -1306.475892 +o TS_A_01-04_conf_2_wb97xd_stable -1306.687005 -1306.324207 0.247602 -1306.421608 0.061504 0.058281 -1306.483113 -1306.479889 +o TS_A_01-04_conf_3_wb97xd -1306.684760 -1306.322441 0.247701 -1306.419270 0.061815 0.058304 -1306.481085 -1306.477574 +o TS_A_01-09_conf_1_wb97xd -1430.483234 -1430.091487 0.437903 -1430.023184 0.069510 0.066140 -1430.092694 -1430.089325 +o TS_A_01-09_conf_3_wb97xd -1430.477532 -1430.086587 0.438249 -1430.017249 0.069131 0.065845 -1430.086380 -1430.083095 +o TS_A_01-09_conf_4_wb97xd -1430.477089 -1430.085480 0.438015 -1430.017074 0.068559 0.065734 -1430.085633 -1430.082808 +o TS_A_01-30_conf_1_wb97xd -1270.788974 -1270.447286 0.270879 -1270.499798 0.060723 0.058527 -1270.560521 -1270.558324 +o TS_A_01-30_conf_2_wb97xd -1270.789898 -1270.448194 0.271049 -1270.500675 0.060881 0.058454 -1270.561556 -1270.559129 +o TS_B_gen-base_01-01_conf_1_wb97xd -1566.907034 -1566.464648 0.548286 -1566.328862 0.084770 0.080123 -1566.413632 -1566.408985 +o TS_B_gen-base_01-01_conf_2_wb97xd -1566.903180 -1566.460868 0.547603 -1566.325328 0.087113 0.081491 -1566.412441 -1566.406819 +o TS_B_gen-base_01-01_conf_4_wb97xd -1566.905415 -1566.462494 0.548561 -1566.326966 0.085729 0.080489 -1566.412695 -1566.407455 +o TS_B_gen-base_01-01_conf_5_wb97xd_stable -1566.905665 -1566.462874 0.547251 -1566.328077 0.087815 0.081797 -1566.415892 -1566.409874 +o TS_B_gen-base_01-04_conf_1_wb97xd_stable -1755.243154 -1754.728885 0.550006 -1754.661605 0.090110 0.084194 -1754.751715 -1754.745799 +o TS_B_gen-base_01-04_conf_4_wb97xd -1755.241263 -1754.727422 0.549771 -1754.659836 0.091101 0.084642 -1754.750937 -1754.744478 +o TS_B_gen-base_01-09_conf_1_wb97xd_stable -1879.035509 -1878.491841 0.739950 -1878.259376 0.099851 0.092846 -1878.359227 -1878.352222 +o TS_B_gen-base_01-09_conf_2_wb97xd -1879.030347 -1878.487414 0.742534 -1878.252366 0.096879 0.090945 -1878.349245 -1878.343311 +o TS_B_gen-base_01-09_conf_3_wb97xd -1879.030354 -1878.487448 0.741227 -1878.253347 0.098174 0.091810 -1878.351522 -1878.345157 +o TS_B_gen-base_01-09_conf_4_wb97xd -1879.029179 -1878.485408 0.740815 -1878.252487 0.098605 0.092105 -1878.351092 -1878.344593 +o TS_B_gen-base_01-30_conf_1_wb97xd -1719.342400 -1718.849429 0.574295 -1718.736441 0.088606 0.083775 -1718.825048 -1718.820216 +o TS_C_gen-base_01-04_conf_1_wb97xd_stable -1755.710988 -1755.195619 0.566654 -1755.112779 0.090591 0.084305 -1755.203370 -1755.197084 +o TS_C_gen-base_01-04_conf_2_wb97xd -1755.708955 -1755.193435 0.566183 -1755.110962 0.092031 0.085193 -1755.202993 -1755.196155 +o TS_C_gen-base_01-04_conf_3_wb97xd -1755.710393 -1755.195343 0.566943 -1755.111923 0.090755 0.084366 -1755.202678 -1755.196289 +o TS_C_gen-base_01-09_conf_1_wb97xd -1879.509481 -1878.966079 0.756792 -1878.716883 0.097931 0.091854 -1878.814813 -1878.808737 +o TS_D_gen-base_01-04_conf_1_wb97xd -1755.716209 -1755.201590 0.566472 -1755.118354 0.089254 0.083637 -1755.207607 -1755.201991 +o TS_D_gen-base_01-30_conf_3_wb97xd -1719.821175 -1719.327867 0.591128 -1719.198586 0.088562 0.083430 -1719.287147 -1719.282016 +o TS2_A_base_01-04_conf_1_wb97xd_stable -1755.270352 -1754.759100 0.549256 -1754.689906 0.090497 0.084259 -1754.780403 -1754.774165 +o TS2_A_base_01-04_conf_4_wb97xd -1755.267665 -1754.756988 0.548783 -1754.687853 0.088619 0.083348 -1754.776472 -1754.771202 +o TS2_B_Cl_01-04_conf_1_wb97xd_stable -1755.268961 -1754.755021 0.545978 -1754.691582 0.090335 0.084251 -1754.781917 -1754.775833 +o TS2_B_Cl_01-04_conf_4_wb97xd -1755.268066 -1754.755065 0.545653 -1754.690978 0.090324 0.084296 -1754.781301 -1754.775274 +o amide_01-01_wb97xd -657.549607 -657.303071 0.233615 -657.301422 0.051909 0.050330 -657.353331 -657.351752 +o amide_01-04_wb97xd -845.878112 -845.558180 0.235299 -845.626561 0.058148 0.055037 -845.684709 -845.681598 +o amide_01-09_wb97xd -969.680685 -969.332441 0.424802 -969.235032 0.067678 0.063770 -969.302709 -969.298802 +o amide_01-30_wb97xd -809.982550 -809.684163 0.258049 -809.707573 0.058441 0.055949 -809.766014 -809.763522 +o Cl_Hbase_wb97xd -909.427117 -909.233089 0.316965 -909.094737 0.053417 0.051664 -909.148153 -909.146401 +o Cl_wb97xd -460.383191 -460.343296 0.000000 -460.380831 0.014364 0.014364 -460.395195 -460.395195 +o ClH_base_wb97xd -909.373815 -909.173342 0.309062 -909.048869 0.055418 0.052943 -909.104287 -909.101812 +o HCl_wb97xd -460.837502 -460.789949 0.006700 -460.827497 0.018175 0.018175 -460.845673 -460.845673 + ********************************************************************************************************************************************** + + Gconf correction requested to be applied to below relative values using quasi-harmonic Boltzmann factors + +# Investigated Reactions (shown in order of SI Figures) +## 1. Figure SX. Investigated Indicator Dye Reaction Pathways + RXN: main_dye_base_only (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o dye + base + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o dye_Hbase_neg2 -42.0 -58.5 -5.7 -45.7 -19.8 -23.6 -25.9 -22.1 +o dye_Hbase_neg1 + base -23.5 -27.3 -3.1 -25.4 -8.5 -10.8 -16.9 -14.6 + ********************************************************************************************************************************************** + + RXN: main_dye_base_acid (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o dye + base + base + HCl 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o dye_Hbase_neg2 + HCl -42.0 -58.5 -5.7 -45.7 -19.8 -23.6 -25.9 -22.1 +o dye_Hbase_neg1 + Cl_Hbase -54.9 -63.0 -2.4 -56.1 -14.2 -17.5 -41.9 -38.6 + ********************************************************************************************************************************************** + + RXN: main_dye_in_reaction (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o dye + base + base + INT2_B_01_04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o dye_Hbase_neg2 + INT2_B_01_04 -42.0 -58.5 -5.7 -45.7 -19.8 -23.6 -25.9 -22.1 +o dye_Hbase_neg1 + base + Cl_Hbase + amide_01_04 -44.5 -47.1 -2.7 -45.8 4.9 2.9 -50.6 -48.7 + ********************************************************************************************************************************************** + +## 2. Figure SX. +### A. + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC ddG + **************************************************************************************************************************************************** +o dye_neutral_isomer_a_wb97xd_stable -11880.218777 -11869.640526 0.313308 -11879.876131 0.091795 0.085892 -11879.967926 -11879.962023 0.00 +o dye_neutral_isomer_b_wb97xd -11880.198608 -11869.618212 0.310009 -11879.857812 0.095753 0.088966 -11879.953565 -11879.946778 9.57 +o dye_neutral_isomer_c_wb97xd -11880.197197 -11869.616990 0.310201 -11879.856337 0.095743 0.088792 -11879.952079 -11879.945129 10.60 +o dye_neutral_isomer_d_wb97xd -11880.198461 -11869.618452 0.310676 -11879.857153 0.095568 0.088761 -11879.952721 -11879.945914 10.11 + **************************************************************************************************************************************************** + +### B. + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC ddG + ****************************************************************************************************************************************************** +o dye_neg_2_isomer_a_wb97xd_stable -11879.254657 -11868.677904 0.285659 -11878.939441 0.091858 0.086374 -11879.031299 -11879.025815 0.00 +o dye_neg_2_isomer_b_wb97xd -11879.231919 -11868.658446 0.286234 -11878.916734 0.090199 0.084952 -11879.006934 -11879.001686 15.14 + ****************************************************************************************************************************************************** + + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC ddG + ****************************************************************************************************************************************************** +o dye-Hbase_neg2_isomer_a_wb97xd_stable -12777.364865 -12766.506187 0.922397 -12776.385335 0.148930 0.136738 -12776.534265 -12776.522073 0.00 +o dye-Hbase_neg2_isomer_b_wb97xd -12777.348754 -12766.496215 0.921791 -12776.370203 0.149737 0.136858 -12776.519939 -12776.507061 9.42 + ****************************************************************************************************************************************************** + +### C. + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC ddG + ****************************************************************************************************************************************************** +o dye_neg_1_isomer_a_wb97xd_stable -11879.748325 -11869.168644 0.299120 -11879.419233 0.093896 0.087506 -11879.513130 -11879.506739 0.00 +o dye_neg_1_isomer_b_wb97xd -11879.730100 -11869.154655 0.299800 -11879.401087 0.091533 0.085701 -11879.492621 -11879.486789 12.52 + ****************************************************************************************************************************************************** + + Structure E_SPC E ZPE H_SPC T.S T.qh-S G(T)_SPC qh-G(T)_SPC ddG + ****************************************************************************************************************************************************** +o dye-Hbase_neg1_isomer_a_wb97xd -12328.766378 -12318.051835 0.616195 -12328.106343 0.121814 0.112458 -12328.228157 -12328.218801 18.08 +o dye-Hbase_neg1_isomer_b_wb97xd_stable -12328.796076 -12318.070082 0.617467 -12328.134917 0.122321 0.112700 -12328.257237 -12328.247617 0.00 +o dye-Hbase_neg1_isomer_c_wb97xd -12328.766684 -12318.048747 0.615374 -12328.107176 0.123182 0.113458 -12328.230358 -12328.220634 16.93 +o dye-Hbase_neg1_isomer_cc_wb97xd -12328.791744 -12318.072327 0.616508 -12328.131115 0.123896 0.113734 -12328.255011 -12328.244850 1.74 +o dye-Hbase_neg1_isomer_d_wb97xd -12328.783896 -12318.070295 0.617167 -12328.123485 0.121588 0.111885 -12328.245072 -12328.235370 7.68 +o dye-Hbase_neg1_isomer_e_wb97xd -12328.785879 -12318.069504 0.617536 -12328.125342 0.120941 0.111401 -12328.246283 -12328.236743 6.82 + ****************************************************************************************************************************************************** + +## 3. Figure SX. Main Full reaction pathway via mechanism B. + RXN: mechanism_B_base (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine04_base + acid01 -7.4 -8.4 -4.3 -10.8 -6.8 -9.4 -4.0 -1.3 +o INT1_B_01_04 -14.2 -16.5 -3.3 -16.0 -18.3 -22.1 2.2 6.1 +o TS_B_01_04 -4.7 -9.3 -2.3 -6.4 -21.0 -23.9 14.6 17.5 +o INT2_B_01_04 -22.9 -28.7 -1.3 -23.7 -21.3 -23.8 -2.4 0.1 +o TS2_base -21.9 -28.4 -2.7 -24.3 -21.1 -24.1 -3.2 -0.2 +o INT3_B_base_01_04 -49.2 -55.3 0.4 -48.3 -20.7 -23.8 -27.6 -24.5 +o amide_01_04 + Cl_Hbase -43.9 -48.6 -0.8 -44.1 -7.9 -10.1 -36.1 -34.0 + ********************************************************************************************************************************************** + + RXN: mechanism_B_cl (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine04_base + acid01 -7.4 -8.4 -4.3 -10.8 -6.8 -9.4 -4.0 -1.3 +o INT1_B_01_04 -14.2 -16.5 -3.3 -16.0 -18.3 -22.1 2.2 6.1 +o TS_B_01_04 -4.7 -9.3 -2.3 -6.4 -21.0 -23.9 14.6 17.5 +o INT2_B_01_04 -22.9 -28.7 -1.3 -23.7 -21.3 -23.8 -2.4 0.1 +o TS2_Cl -20.9 -25.9 -4.9 -25.3 -20.9 -23.8 -4.4 -1.5 +o INT3_B_cl_01_04 -24.7 -28.5 -4.1 -27.6 -19.2 -22.7 -8.5 -5.0 +o amide_01_04 + base + HCl -12.5 -12.9 -1.6 -13.3 -2.2 -3.4 -11.1 -9.9 + ********************************************************************************************************************************************** + +## 4. Figure SX. + RXN: mechanism_A (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o INT1_A_01_04 -6.1 -7.2 0.8 -4.7 -9.0 -10.9 4.2 6.2 +o TS_A_01_04 5.6 2.2 1.9 7.2 -11.3 -12.5 18.5 19.7 + ********************************************************************************************************************************************** + + RXN: mechanism_B (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine04_base + acid01 -7.4 -8.4 -4.3 -10.8 -6.8 -9.4 -4.0 -1.3 +o INT1_B_01_04 -14.2 -16.5 -3.3 -16.0 -18.3 -22.1 2.2 6.1 +o TS_B_01_04 -4.7 -9.3 -2.3 -6.4 -21.0 -23.9 14.6 17.5 + ********************************************************************************************************************************************** + + RXN: mechanism_C (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + Hbase 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o acid01_base_C + amine04 -3.3 -3.8 0.8 -1.9 -8.0 -10.6 6.0 8.7 +o INT1_C_01_04 -10.0 -11.7 1.8 -7.7 -20.6 -23.9 12.9 16.2 +o TS_C_01_04 -2.9 -6.7 2.6 -0.0 -21.2 -24.2 21.2 24.2 + ********************************************************************************************************************************************** + + RXN: mechanism_D (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + Hbase 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o acid01_base_D + amine04 -5.4 -6.2 0.9 -4.0 -9.4 -11.2 5.4 7.2 +o INT1_D_01_04 -12.4 -14.5 1.6 -10.2 -20.6 -24.1 10.4 13.9 +o TS_D_01_04 -6.5 -10.7 2.5 -3.9 -22.8 -25.3 18.9 21.4 + ********************************************************************************************************************************************** + + RXN: mechanism_E (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + Hbase 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine04_Hbase + acid01 -7.7 -9.3 1.0 -6.5 -10.1 -11.7 3.6 5.2 + ********************************************************************************************************************************************** + +## 5. Figure SX. + RXN: mechanism_A_tet (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o INT1_A_01_04 -6.1 -7.2 0.8 -4.7 -9.0 -10.9 4.2 6.2 +o TS_A_01_04 5.6 2.2 1.9 7.2 -11.3 -12.5 18.5 19.7 +o INT2_A_tet_01_04 30.6 26.1 2.8 33.0 -11.6 -13.0 44.6 46.0 +o INT3_A_01_04 -19.8 -22.0 -0.3 -19.8 -9.0 -11.1 -10.8 -8.7 +o amide_01_04 + HCl -12.5 -12.9 -1.6 -13.3 -2.2 -3.4 -11.1 -9.9 + ********************************************************************************************************************************************** + + RXN: mechanism_B_tet (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o INT1_B_01_04 -14.2 -16.5 -3.3 -16.0 -18.3 -22.1 2.2 6.1 +o TS_B_01_04 -4.7 -9.3 -2.3 -6.4 -21.0 -23.9 14.6 17.5 +o INT2_B_tet_01_04 19.3 12.9 -0.9 18.5 -22.3 -25.0 40.8 43.5 +o INT3_B_01_04 -49.2 -55.3 0.4 -48.3 -20.7 -23.8 -27.6 -24.5 +o amide_01_04 + base + HCl -12.5 -12.9 -1.6 -13.3 -2.2 -3.4 -11.1 -9.9 + ********************************************************************************************************************************************** + +## 6. Figure SX. +RXN: rxn_04 (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine04 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine04_base + acid01 -7.4 -8.4 -4.3 -10.8 -6.8 -9.4 -4.0 -1.3 +o INT1_B_01_04 -14.2 -16.5 -3.3 -16.0 -18.3 -22.1 2.2 6.1 +o TS_B_01_04 -4.7 -9.3 -2.3 -6.4 -21.0 -23.9 14.6 17.5 +o amide_01_04 + Cl_Hbase -43.9 -48.6 -0.8 -44.1 -7.9 -10.1 -36.1 -34.0 + ********************************************************************************************************************************************** + + RXN: rxn_30 (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine30 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine30_base + acid01 -6.9 -7.6 -3.9 -10.6 -10.1 -11.5 -0.5 0.9 +o INT1_B_01_30 -12.7 -14.5 -3.1 -14.4 -18.3 -22.3 3.9 7.9 +o TS_B_01_30 0.6 -4.2 -1.4 -0.5 -22.7 -25.0 22.2 24.5 +o amide_01_30 + Cl_Hbase -41.6 -46.8 -1.0 -41.9 -8.1 -10.0 -33.8 -31.8 + ********************************************************************************************************************************************** + + RXN: rxn_09 (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine09 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine09_base + acid01 -8.2 -8.7 -4.3 -11.4 -8.5 -10.6 -2.9 -0.9 +o INT1_B_01_09 -9.8 -11.5 -3.8 -11.7 -16.8 -21.2 5.2 9.5 +o TS_B_01_09 3.8 -0.6 -2.3 2.4 -21.6 -24.4 24.0 26.9 +o amide_01_09 + Cl_Hbase -41.6 -46.8 -1.1 -41.7 -8.3 -10.3 -33.5 -31.5 + ********************************************************************************************************************************************** + + RXN: rxn_01 (kcal/mol) DE_SPC DE DZPE DH_SPC T.DS T.qh-DS DG(T)_SPC qh-DG(T)_SPC + ********************************************************************************************************************************************** +o acid01 + amine01 + base 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 +o amine01_base + acid01 -6.6 -7.3 -4.1 -9.9 -8.2 -9.6 -1.8 -0.3 +o INT1_B_01_01 -12.1 -13.7 -3.5 -14.6 -19.1 -22.2 4.5 7.6 +o TS_B_01_01 -2.2 -5.4 -2.8 -4.3 -19.5 -22.3 15.2 18.0 +o amide_01_01 + Cl_Hbase -46.6 -51.2 -1.0 -47.0 -8.4 -9.8 -38.6 -37.2 + ********************************************************************************************************************************************** + diff --git a/qm_calculations/reaction_mechanism_XYZs/ints/.DS_Store b/qm_calculations/reaction_mechanism_XYZs/ints/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..5008ddfcf53c02e82d7eee2e57c38e5672ef89f6 Binary files /dev/null and b/qm_calculations/reaction_mechanism_XYZs/ints/.DS_Store differ diff --git a/qm_calculations/reaction_mechanism_XYZs/ints/INT1_A_01-04_conf_1_wb97xd.xyz b/qm_calculations/reaction_mechanism_XYZs/ints/INT1_A_01-04_conf_1_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..44262861f5d57ba9afc592660d77eb12403ab684 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/ints/INT1_A_01-04_conf_1_wb97xd.xyz @@ -0,0 +1,34 @@ +32 +INT1_A_01-04_conf_1_wb97xd.log Energy: -819740.1002561 +C -4.72181 0.18454 0.09979 +O -3.92679 -0.75139 -0.60377 +C -2.69955 -1.05720 -0.09005 +C -2.18738 -0.54299 1.10123 +C -0.90856 -0.90755 1.52662 +C -0.11853 -1.78555 0.78159 +N 1.20066 -2.06129 1.15564 +C 2.75755 -0.23966 -0.73270 +O 2.80463 -1.03179 -1.62411 +Cl 4.18207 -0.14310 0.38710 +C 1.67044 0.72555 -0.47482 +C 1.64795 1.59448 0.62041 +C 0.56891 2.44738 0.81367 +C -0.47137 2.40713 -0.10171 +F -1.52821 3.22549 0.09119 +C -0.48326 1.56179 -1.20022 +C 0.59931 0.71396 -1.38001 +C -0.65191 -2.30742 -0.40732 +C -1.92289 -1.95000 -0.83459 +H -4.22058 1.15719 0.18051 +H -5.63720 0.30095 -0.48187 +H -4.97866 -0.17813 1.10289 +H -2.76065 0.14995 1.70665 +H -0.51603 -0.48418 2.44763 +H 1.38950 -1.97615 2.14564 +H 1.57989 -2.92112 0.78129 +H 2.46531 1.60738 1.33121 +H 0.52767 3.12651 1.65756 +H -1.32505 1.56138 -1.88303 +H 0.61541 0.03168 -2.22180 +H -0.05620 -2.99034 -1.00749 +H -2.32559 -2.35413 -1.75846 diff --git a/qm_calculations/reaction_mechanism_XYZs/ints/INT1_A_01-09_conf_1_wb97xd.xyz b/qm_calculations/reaction_mechanism_XYZs/ints/INT1_A_01-09_conf_1_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..4882cd54767d633bc0b1211c60f86bde961f6220 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/ints/INT1_A_01-09_conf_1_wb97xd.xyz @@ -0,0 +1,52 @@ +50 +INT1_A_01-09_conf_1_wb97xd.log Energy: -897407.6307866 +C -2.77204 3.25881 -0.96913 +C -2.81594 1.79247 -1.40487 +C -1.42352 1.27732 -1.77371 +C -0.41289 1.46903 -0.63912 +N 0.86958 0.89994 -1.06557 +C 2.05610 1.20006 -0.26377 +C 1.96231 0.63372 1.15177 +C 3.14542 1.12425 2.00859 +C 4.43775 1.29067 1.18101 +C 4.45204 0.32200 -0.00315 +C 3.29339 0.61722 -0.97505 +C -0.37501 2.94610 -0.21345 +C -1.76807 3.45665 0.16827 +H -2.47706 3.88311 -1.82430 +H -3.76902 3.59281 -0.65949 +H -3.21735 1.18770 -0.58069 +H -3.49790 1.66460 -2.25334 +H -1.46117 0.21685 -2.04622 +H -1.06123 1.82250 -2.65890 +H -0.76572 0.88155 0.22232 +H 1.05095 1.19617 -2.02230 +H 2.20352 2.28991 -0.16902 +H 1.96499 -0.46026 1.08372 +H 1.01738 0.91743 1.62699 +H 2.88905 2.08047 2.47987 +H 3.31490 0.41048 2.82287 +H 4.50982 2.31743 0.79974 +H 5.31543 1.13424 1.81726 +H 4.36338 -0.70300 0.37812 +H 5.40871 0.37353 -0.53354 +H 3.62199 1.31905 -1.75189 +H 2.99128 -0.30624 -1.48346 +H 0.30759 3.08176 0.63272 +H 0.02473 3.54351 -1.04668 +H -1.71407 4.51407 0.45123 +H -2.11854 2.90999 1.05564 +O 1.57497 -2.90756 0.29089 +C 0.55628 -2.68770 -0.29212 +Cl 0.49220 -3.07296 -2.05617 +C -0.68292 -2.13785 0.29463 +C -1.88001 -2.00026 -0.41571 +C -3.00325 -1.46834 0.20304 +C -2.89738 -1.07065 1.52660 +F -3.98078 -0.53421 2.12405 +C -1.72944 -1.19611 2.26510 +C -0.61862 -1.74031 1.63854 +H -1.94539 -2.30526 -1.45283 +H -3.94029 -1.35197 -0.32882 +H -1.69768 -0.87238 3.29903 +H 0.30927 -1.85136 2.18749 diff --git a/qm_calculations/reaction_mechanism_XYZs/ints/INT1_B_gen-base_01-01_conf_1_wb97xd.xyz b/qm_calculations/reaction_mechanism_XYZs/ints/INT1_B_gen-base_01-01_conf_1_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..d1acca70d1c280f165301f288508c49494d4ecb5 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/ints/INT1_B_gen-base_01-01_conf_1_wb97xd.xyz @@ -0,0 +1,64 @@ +62 +INT1_B_gen-base_01-01_conf_1_wb97xd.log Energy: -982978.8194218 +O -3.63459 -1.64836 0.71767 +C -3.25419 -0.93980 -0.16305 +Cl -3.18140 -1.62601 -1.83751 +N -0.05121 -1.89166 0.02772 +H -0.18760 -2.01537 -0.97310 +H 0.79054 -1.31681 0.13326 +N 2.55236 0.05276 0.21453 +C 2.02647 1.23139 0.96488 +C 2.92606 0.23117 -1.21949 +C 3.52765 -0.71745 0.97479 +C 0.90167 1.88749 0.14702 +C 1.38013 0.74660 2.27526 +C 3.09016 2.28811 1.33815 +C 1.76344 0.91955 -1.95805 +C 3.09891 -1.15168 -1.87543 +C 4.23821 1.01284 -1.44979 +H 3.09062 -1.05511 1.91653 +H 3.81032 -1.61495 0.42474 +H 4.45534 -0.17232 1.21278 +C 1.29494 2.20142 -1.28731 +H 0.04400 1.20241 0.13604 +H 0.58280 2.79517 0.67162 +H 2.11496 0.43367 3.02304 +H 0.80688 1.57008 2.71410 +H 0.69001 -0.08048 2.08653 +H 2.65482 3.00836 2.03958 +H 3.95435 1.83371 1.83244 +H 3.45213 2.85061 0.47569 +H 2.07728 1.10993 -2.99099 +H 0.91917 0.21728 -1.99990 +H 3.10502 -1.03118 -2.96380 +H 4.03991 -1.63923 -1.60431 +H 2.27250 -1.81690 -1.61097 +H 4.54619 0.91066 -2.49634 +H 4.14122 2.07956 -1.24053 +H 5.04907 0.61821 -0.82913 +H 2.08163 2.96488 -1.31768 +H 0.43718 2.61657 -1.82801 +C 0.13820 -3.20665 0.66374 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3.21256 -4.23341 -0.92942 +H 4.74473 -4.19644 -1.83037 +C 4.67576 0.42067 -1.42079 +H 5.09505 -0.18124 0.59679 +H 6.54580 0.10809 -0.36715 +H 6.66415 -3.48354 0.38490 +H 7.20181 -1.87073 0.84371 +H 5.64190 -2.46014 1.43276 +H 7.58974 -1.86625 -1.59455 +H 6.53817 -3.15079 -2.17673 +H 6.31229 -1.48582 -2.74249 +H 2.68125 0.27148 -2.25808 +H 2.77419 -0.04954 -0.53237 +H 1.17320 -1.57022 -2.04595 +H 1.72308 -3.24044 -2.00388 +H 1.61611 -2.29361 -0.50170 +H 2.83139 -1.67539 -3.87683 +H 4.55059 -1.43519 -3.58637 +H 3.83828 -3.05193 -3.44396 +H 5.15176 0.41938 -2.40795 +H 4.58006 1.46996 -1.12241 +H -0.15397 3.78639 -0.87304 +N 0.86182 3.95608 -1.04503 +C 1.24122 4.93658 0.08967 +C 0.88386 4.47646 -2.50189 +C 1.53466 2.63584 -0.90911 +C 0.43977 6.23080 -0.11780 +C 0.79073 4.30831 1.41556 +C 2.74615 5.19817 0.15374 +C 0.08689 5.78868 -2.53939 +C 0.15904 3.44108 -3.37225 +C 2.30318 4.66736 -3.03907 +H 1.40167 2.26994 0.10308 +H 1.05632 1.92750 -1.57663 +H 2.59480 2.72910 -1.13350 +C 0.55150 6.81809 -1.51793 +H -0.61476 6.01816 0.09609 +H 0.78464 6.94580 0.63583 +H 1.44367 3.49730 1.74267 +H 0.82716 5.08483 2.18481 +H -0.23896 3.94655 1.35805 +H 2.94329 5.74971 1.07752 +H 3.32309 4.27126 0.20167 +H 3.11857 5.80132 -0.67383 +H 0.16428 6.18373 -3.55711 +H -0.97017 5.55627 -2.36179 +H -0.07169 3.91052 -4.33237 +H 0.77424 2.56153 -3.57733 +H -0.78234 3.11771 -2.92112 +H 2.21895 4.87691 -4.10935 +H 2.83116 5.50384 -2.58295 +H 2.91397 3.76727 -2.93384 +H 1.57798 7.14095 -1.72604 +H -0.07735 7.71073 -1.58812 diff --git a/qm_calculations/reaction_mechanism_XYZs/reactants/dye-Hbase_neg2_isomer_b_wb97xd.xyz b/qm_calculations/reaction_mechanism_XYZs/reactants/dye-Hbase_neg2_isomer_b_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..0698d747fb55df40a7da0808732768b7c8e34573 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/reactants/dye-Hbase_neg2_isomer_b_wb97xd.xyz @@ -0,0 +1,111 @@ +109 +dye-Hbase_neg2_isomer_b_wb97xd.log Energy: -8011097.2605514 +C -0.69140 1.15657 2.59204 +C -1.65560 1.22526 1.43057 +C -2.88614 0.57897 1.55776 +Br -3.29173 -0.35798 3.16631 +C -3.91803 0.52885 0.57296 +O -4.99503 -0.14737 0.71186 +C -3.58931 1.25811 -0.59648 +Br -4.90150 1.39179 -1.96416 +C -2.37022 1.87486 -0.78623 +C -1.37705 1.85174 0.19281 +C -0.02010 2.51363 -0.13932 +C -0.03650 3.93952 0.41861 +C -0.02471 4.33922 1.75374 +C -0.10908 5.69400 2.06031 +C -0.21840 6.66396 1.05941 +C -0.23614 6.28194 -0.27616 +C -0.14722 4.92318 -0.55087 +S -0.08138 4.21285 -2.15703 +O 0.04022 2.70048 -1.61060 +O -1.33187 4.36651 -2.88707 +O 1.15071 4.55194 -2.85345 +C 1.16832 1.61271 0.18306 +C 0.91588 0.23699 0.16293 +C 1.86734 -0.68263 0.53173 +Br 1.38192 -2.51823 0.60346 +C 3.18124 -0.32272 0.93164 +O 4.08388 -1.17092 1.24308 +C 3.39535 1.08981 0.90740 +Br 5.13015 1.62257 1.49125 +C 2.46855 2.05702 0.50826 +C 2.90580 3.49690 0.39609 +H -1.13039 1.62817 3.47726 +H 0.26324 1.62981 2.38535 +H -0.47799 0.11446 2.84944 +H -2.18923 2.37019 -1.73030 +H 0.06535 3.61703 2.55368 +H -0.09102 6.00020 3.10131 +H -0.28626 7.71387 1.32305 +H -0.31423 7.01342 -1.07377 +H -0.06847 -0.11949 -0.11371 +H 3.94101 3.54567 0.05419 +H 2.85456 4.01576 1.35953 +H 2.30911 4.05341 -0.32196 +H -4.82639 -1.79379 0.51683 +N -4.88308 -2.84157 0.35044 +C -3.69274 -3.15950 -0.57908 +C -6.30844 -2.99695 -0.23120 +C -4.74362 -3.46259 1.69371 +C -3.88962 -2.37087 -1.88240 +C -2.40405 -2.65482 0.08464 +C -3.54187 -4.65984 -0.84008 +C -6.35448 -2.19833 -1.54218 +C -7.28363 -2.35127 0.76392 +C -6.72072 -4.45489 -0.44818 +H -3.73757 -3.29066 2.06645 +H -5.44302 -2.98760 2.37766 +H -4.93672 -4.53267 1.64850 +C -5.25401 -2.56313 -2.53066 +H -3.74093 -1.30713 -1.66587 +H -3.08776 -2.66949 -2.56513 +H -2.04027 -3.32210 0.86982 +H -1.63013 -2.61341 -0.68576 +H -2.51195 -1.64859 0.49409 +H -2.56729 -4.81413 -1.31235 +H -3.54993 -5.24211 0.08500 +H -4.29692 -5.06347 -1.51336 +H -7.34351 -2.35870 -1.98374 +H -6.26994 -1.13509 -1.29302 +H -8.23806 -2.20453 0.25043 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1.95649 +H 7.37637 -5.10127 -0.25899 +H 7.13128 -4.31149 -1.81126 +H 8.23453 -3.60839 -0.61574 +H 4.97040 -4.34976 -2.55229 +H 3.31421 -4.30161 -1.97048 diff --git a/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_1_isomer_a_wb97xd_stable.xyz b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_1_isomer_a_wb97xd_stable.xyz new file mode 100644 index 0000000000000000000000000000000000000000..083f56a1a94521b5a1a4c74bc0b7952b04e38210 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_1_isomer_a_wb97xd_stable.xyz @@ -0,0 +1,46 @@ +44 +dye_neg_1_isomer_a_wb97xd_stable.log Energy: -7448015.7132051 +C -0.93301 -1.51671 -2.25283 +C -1.75594 -0.83101 -1.19569 +C -3.08172 -1.21854 -0.97289 +Br -3.84258 -2.63067 -1.99185 +C -3.91404 -0.60756 -0.02977 +O -5.18931 -0.97109 0.18639 +C -3.38089 0.44327 0.72133 +Br -4.46483 1.30059 2.00299 +C -2.07859 0.85619 0.53111 +C -1.25645 0.21774 -0.40112 +C 0.13782 0.72891 -0.56106 +C 0.17231 2.13052 -1.06357 +C -0.36079 2.35909 -2.33943 +C -0.35905 3.62980 -2.90106 +C 0.13925 4.70454 -2.16844 +C 0.61371 4.49972 -0.87606 +C 0.63308 3.22425 -0.31421 +S 1.22351 3.06533 1.39950 +O 0.19356 2.23954 2.07133 +O 1.28893 4.45400 1.89966 +O 2.54216 2.40509 1.30390 +C 1.21583 -0.07555 -0.30279 +C 0.94333 -1.28588 0.45627 +C 1.90979 -2.13044 0.84013 +Br 1.50060 -3.65460 1.86806 +C 3.32045 -1.90860 0.50218 +O 4.21291 -2.66938 0.85413 +C 3.56011 -0.70310 -0.31113 +Br 5.38207 -0.47905 -0.77957 +C 2.60746 0.17452 -0.72301 +C 2.95166 1.30888 -1.64294 +H -0.00091 -0.98804 -2.44687 +H -0.68110 -2.53923 -1.94991 +H -1.48754 -1.58013 -3.19331 +H -1.65716 1.65531 1.13363 +H -0.75528 1.51816 -2.90331 +H -0.75494 3.77992 -3.90059 +H 0.13872 5.70448 -2.59096 +H 0.96332 5.33266 -0.27613 +H -0.07654 -1.46937 0.76963 +H 3.12713 2.21434 -1.05479 +H 3.85832 1.08438 -2.20380 +H 2.15257 1.50938 -2.35487 +H -5.42918 -1.70216 -0.40118 diff --git a/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_1_isomer_b_wb97xd.xyz b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_1_isomer_b_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..87f6ce6d8a76196f3ffce03a73b7b58ee9843e21 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_1_isomer_b_wb97xd.xyz @@ -0,0 +1,46 @@ +44 +dye_neg_1_isomer_b_wb97xd.log Energy: -7448006.9351634 +C -0.19232 -1.14551 1.98560 +C -1.33245 -0.77354 1.06390 +C -2.53044 -1.47831 1.16303 +Br -2.68527 -2.89333 2.43280 +C -3.73061 -1.24917 0.39315 +O -4.79133 -1.90854 0.52341 +C -3.55312 -0.16980 -0.53568 +Br -5.03476 0.28129 -1.63657 +C -2.38376 0.54273 -0.67571 +C -1.25388 0.25554 0.09591 +C -0.00731 1.12906 -0.10759 +C -0.08507 2.31648 0.85147 +C -0.24265 2.28209 2.23569 +C -0.34289 3.48153 2.93325 +C -0.30890 4.71487 2.27352 +C -0.18255 4.76272 0.89026 +C -0.08219 3.54964 0.22155 +S 0.12857 3.32925 -1.51106 +O -0.13226 1.73881 -1.44752 +O -0.93497 3.92199 -2.30361 +O 1.50472 3.58965 -1.90883 +C 1.29035 0.30372 -0.20231 +C 1.13397 -0.86681 -0.94616 +C 2.17460 -1.75063 -1.12251 +Br 1.92125 -3.32309 -2.14216 +C 3.42510 -1.50283 -0.55751 +O 4.46960 -2.34077 -0.67613 +C 3.58092 -0.31640 0.16217 +Br 5.29951 -0.03880 0.91337 +C 2.55348 0.62702 0.33157 +C 2.84774 1.89446 1.09125 +H -0.53640 -1.17394 3.02322 +H 0.64813 -0.45774 1.93293 +H 0.19082 -2.14320 1.74469 +H -2.33966 1.33587 -1.41186 +H -0.29430 1.34132 2.76947 +H -0.46372 3.45661 4.01144 +H -0.39751 5.63585 2.83964 +H -0.17267 5.70563 0.35378 +H 0.16719 -1.09918 -1.37668 +H 4.21582 -3.10318 -1.21619 +H 3.90125 2.15662 1.00123 +H 2.62634 1.77375 2.15752 +H 2.27755 2.74058 0.71993 diff --git a/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_2_isomer_a_wb97xd_stable.xyz b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_2_isomer_a_wb97xd_stable.xyz new file mode 100644 index 0000000000000000000000000000000000000000..128b7b547798bcf9c1073922c69eccae7ea785a2 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_2_isomer_a_wb97xd_stable.xyz @@ -0,0 +1,45 @@ +43 +dye_neg_2_isomer_a_wb97xd_stable.log Energy: -7447707.7690201 +C -0.65795 -1.91117 -1.81610 +C -1.62968 -1.10385 -0.98959 +C -2.90661 -1.57947 -0.77405 +Br -3.39577 -3.30857 -1.40079 +C -3.98922 -0.85921 -0.12319 +O -5.12570 -1.33217 0.05790 +C -3.60419 0.48211 0.26542 +Br -4.92861 1.55651 1.09089 +C -2.35555 0.98705 0.07004 +C -1.31344 0.21424 -0.50882 +C -0.00419 0.80428 -0.54655 +C 0.03240 2.25881 -0.86540 +C -0.54283 2.65233 -2.08312 +C -0.51076 3.97568 -2.50513 +C 0.06407 4.94263 -1.68398 +C 0.58204 4.57690 -0.44468 +C 0.56969 3.24740 -0.02515 +S 1.22348 2.90048 1.63778 +O 0.29996 1.90017 2.21179 +O 1.17670 4.21211 2.32455 +O 2.60038 2.40825 1.41575 +C 1.15146 0.03981 -0.29930 +C 0.97772 -1.08912 0.56257 +C 1.98880 -1.93250 0.87067 +Br 1.67192 -3.39277 2.03161 +C 3.33931 -1.75493 0.36836 +O 4.27674 -2.51620 0.63872 +C 3.47875 -0.57565 -0.48573 +Br 5.25287 -0.32504 -1.12503 +C 2.47697 0.29577 -0.82636 +C 2.74379 1.43569 -1.76962 +H 0.19935 -1.31791 -2.13092 +H -0.28042 -2.77769 -1.26341 +H -1.16053 -2.29137 -2.70934 +H -2.12302 1.98631 0.42099 +H -0.99237 1.89224 -2.71530 +H -0.94297 4.24965 -3.46265 +H 0.09018 5.98284 -1.99441 +H 0.98494 5.32624 0.22813 +H 0.00694 -1.23312 1.02036 +H 3.00976 2.32878 -1.19470 +H 3.57399 1.20217 -2.43583 +H 1.87593 1.67154 -2.38291 diff --git a/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_2_isomer_b_wb97xd.xyz b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_2_isomer_b_wb97xd.xyz new file mode 100644 index 0000000000000000000000000000000000000000..c08094e68e321e13ca7b833bce0cd63142193096 --- /dev/null +++ b/qm_calculations/reaction_mechanism_XYZs/reactants/dye_neg_2_isomer_b_wb97xd.xyz @@ -0,0 +1,45 @@ +43 +dye_neg_2_isomer_b_wb97xd.log Energy: -7447695.5593801 +C -0.24561 -1.24933 1.95109 +C -1.34452 -0.79988 1.01492 +C -2.58810 -1.42333 1.11295 +Br -2.86354 -2.76537 2.44404 +C -3.75155 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