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0.2,
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[
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[
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[
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0.8931647062097345,
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false,
false,
false
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"C",
"H",
"N"
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5,
6,
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1,
1,
1,
1,
1,
1,
1,
1
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[
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false
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0.125,
0.125,
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false,
false
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"H",
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0.5,
0.16666666666666666,
0.16666666666666666,
0.16666666666666666
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6,
6,
8,
9,
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[
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-0.07111627878906568,
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false,
false
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"H",
"N",
"S"
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0.6,
0.2,
0.1
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1
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[
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0.05952130759... | [
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false,
false
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[
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false,
false
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0.16666666666666666,
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14,
16,
16,
1,
1
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[
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0.3171044003715652,
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false,
false
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0.1,
0.1,
0.6,
0.1,
0.1
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15,
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[
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0.5528641614865182,
0.06294585... | [
false,
false,
false
] | H4Al2NP | Al2H4NP | A4B2CD | [
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"H",
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"P"
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0.25,
0.5,
0.125,
0.125
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13,
7,
13,
15,
1,
1,
1,
1
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0
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[
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[
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0.14285714285714285,
0.14285714285714285,
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13,
5,
6,
1,
1,
1,
1
] | 7 | 4 | 0 | [
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0
] | [
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0.7049777593618144,
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false,
false,
false
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13,
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17,
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1,
1,
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[
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false,
false
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"H",
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0.3333333333333333,
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13,
13,
15,
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[
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false,
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[
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false,
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"H",
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"O"
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0.1111111111111111,
0.5555555555555556,
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1.067386121418348,
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[
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false,
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[
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[
-1.00346682732143,
1.9991276398990745,
0.0235197944254... | [
false,
false,
false
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"C",
"H",
"Mg",
"O",
"S",
"Si"
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0.07692307692307693,
0.6153846153846154,
0.07692307692307693,
0.07692307692307693,
0.07692307692307693,
0.07692307692307693
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16,
8,
12,
14,
1,
1,
1,
1,
1,
1,
1,
1
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0,
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0
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[
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1.0428612025074269,
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false,
false
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"H",
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0.2857142857142857,
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1
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[
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0.08477102465260818,
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false,
false,
false
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"H",
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0.125,
0.5,
0.125,
0.125,
0.125
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14,
13,
15,
1,
1,
1,
1
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0
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[
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-0.2730359087201001,
0.00012... | [
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false,
false
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"H",
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0.3333333333333333,
0.16666666666666666,
0.16666666666666666
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11,
13,
13,
1,
1
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0
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[
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0.0... | [
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false,
false
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"H",
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0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
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[
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false,
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0.2,
0.2,
0.2
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14,
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1
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[
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false,
false
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"H",
"Mg",
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0.14285714285714285,
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[
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0.0018774... | [
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false,
false
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[
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false,
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0.125,
0.5,
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1
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[
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[
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[
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[
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0.31216085862111037,
... | [
false,
false,
false
] | H3Al2NO | Al2H3NO | A3B2CD | [
"Al",
"H",
"N",
"O"
] | [
0.2857142857142857,
0.42857142857142855,
0.14285714285714285,
0.14285714285714285
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13,
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1,
1
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PO_8caa5e44c91f5665c5fc21acb | 8caa5e44c91f5665c5fc21acbcfeb710a79cddf55a47d7067b582a002da3d730c52c788442c6f162d0d33b55d6498ec94fd24c13c7bdfbb4d6c782531648e181 | 2026-05-11T20:56:00 | DS_g1zic52g6ybv_0 | 1 | Molpro 2024.1 | W1-F12/CCSD(T)-CBS | null | null | null | null | null | null | null | null | 29.507797 | null | null | null | CO_f5eb48a2f8c0f6e7d50537fda | f5eb48a2f8c0f6e7d50537fda058f9d9addf080f6569f1fda01e96a45fc7d3c9b2657bca0880632d2feeba1aa2e2f8b0f4e703b4126ce732f246efbeaa26f70b | 0e53e59a21b4624cf2a8935b0e89482024b8ac489ee9361ebd33359284c6157fd562d224a5997fbf8e51a45466eaaa322f5c8bc695b3c4cadaae3709663952d3 | [
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[
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[
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[
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[
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-0.4403700507825925,
0.46659981462101... | [
false,
false,
false
] | CH5BePS | BeCH5PS | A5BCDE | [
"Be",
"C",
"H",
"P",
"S"
] | [
0.1111111111111111,
0.1111111111111111,
0.5555555555555556,
0.1111111111111111,
0.1111111111111111
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16,
15,
6,
1,
1,
1,
1,
1
] | 9 | 5 | 0 | [
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"MSR-ACC-TAE25_Val__22b4713aab08eb9c3e1e9262d987537f3890f29d"
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PO_e752480610a9193129ea6a0bf | e752480610a9193129ea6a0bf200326a1a455f8ba6bbbdbd700cf01614c44a76e8f8ed0774e920fb3c6e0ace19ac97e225f5b6070b4d0d72341d24dc9174d475 | 2026-05-11T20:56:00 | DS_g1zic52g6ybv_0 | 1 | Molpro 2024.1 | W1-F12/CCSD(T)-CBS | null | null | null | null | null | null | null | null | 20.883385 | null | null | null | CO_e5409e16266c8bc682feaf2ca | e5409e16266c8bc682feaf2cabdb57f1a65edb22e2e5c2cfd368d2be89a10257a49251532cf4924aa5c5e1bc42f3532551c76426a5263951671e7ddbc28c5553 | c9c1a230723b8053d08b87a423526fbafe7f8f12e0d413ecd1eaea3f5d711efafd1e133a273aa294c714713a36ff1baffcbeb04b91275d80fda6cb9bb168dc33 | [
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[
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[
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0.1964355442435329
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[
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-0.25001910781688114,
-0.647272228116... | [
false,
false,
false
] | H4AlBe2NaS | AlBe2H4NaS | A4B2CDE | [
"Al",
"Be",
"H",
"Na",
"S"
] | [
0.1111111111111111,
0.2222222222222222,
0.4444444444444444,
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11,
16,
4,
13,
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1,
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1
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[
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[
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[
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1.3905635129197347,
-0.08609186... | [
false,
false,
false
] | H3BBe2S | BBe2H3S | A3B2CD | [
"B",
"Be",
"H",
"S"
] | [
0.14285714285714285,
0.2857142857142857,
0.42857142857142855,
0.14285714285714285
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16,
4,
5,
1,
1,
1
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0,
0,
0
] | [
"MSR-ACC-TAE25_Val__2319d8f7aef00c7105a5eb06aeabbabdf3c31abd"
] | null | {"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul... | false | false | ,B,Be,H,S, |
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[
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[
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[
-2.145600642635073,
-0.41991609215253894,
0.053618822... | [
false,
false,
false
] | H5FP2Si | FH5P2Si | A5B2CD | [
"F",
"H",
"P",
"Si"
] | [
0.1111111111111111,
0.5555555555555556,
0.2222222222222222,
0.1111111111111111
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9,
14,
15,
15,
1,
1,
1,
1,
1
] | 9 | 4 | 0 | [
0,
0,
0
] | [
"MSR-ACC-TAE25_Val__2343da7cbff1e3659bd5b95ac89b563c717b4dee"
] | null | {"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul... | false | false | ,F,H,P,Si, |
PO_aa8a98a2fa6bd134927c9a484 | aa8a98a2fa6bd134927c9a484503b05089a87f9dd1aec11d9ffd60e3125bd0c56badbabc6132d8469ce04a34ae6065577a639f8f44100fd8b5b481441d32a051 | 2026-05-11T20:56:00 | DS_g1zic52g6ybv_0 | 1 | Molpro 2024.1 | W1-F12/CCSD(T)-CBS | null | null | null | null | null | null | null | null | 11.904294 | null | null | null | CO_c9df6939052d0692b214c7046 | c9df6939052d0692b214c704663e3c5c5175487522a9228cd8499dba028fcbff45e3e925ad345daeb21400ba5c941d8cf2762481dd38dcd491a11040c0ea5cc7 | c28b33b51db396da83a4ea69fa2e07096231ad10628f6f2b4f0d5eb6ed5a309a251ee44e5e73a5e7d88697d80b71302c9509766066f4ae756c526dd20b7ecadd | [
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[
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[
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[
-2.282451303936835,
0.2341642918251031,
0.025965011188... | [
false,
false,
false
] | HAlNaPSi | AlHNaPSi | ABCDE | [
"Al",
"H",
"Na",
"P",
"Si"
] | [
0.2,
0.2,
0.2,
0.2,
0.2
] | [
11,
14,
15,
13,
1
] | 5 | 5 | 0 | [
0,
0,
0
] | [
"MSR-ACC-TAE25_Val__23c909b1a5ffde59c463ce178b2eeab9b4820100"
] | null | {"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul... | false | false | ,Al,H,Na,P,Si, |
PO_37d1ebe8bfce96b030cc1fd74 | 37d1ebe8bfce96b030cc1fd744db17e5ccf77a43a1bf3e962e207ebc7258c87eed0caa200baa2549d35f3fe33a40540c988886d2378b236ad0fbd6e7c6f8875b | 2026-05-11T20:56:00 | DS_g1zic52g6ybv_0 | 1 | Molpro 2024.1 | W1-F12/CCSD(T)-CBS | null | null | null | null | null | null | null | null | 27.045885 | null | null | null | CO_5ceb24f1293d4c67fa1fb536d | 5ceb24f1293d4c67fa1fb536d49a6f5d41e9b14b6e3c2c779b3752f2f8db679cbfc43927e293d2b4e1d3e8dcee4aed4bef592019b18a4c764a3359dabc7cbaa5 | ed0ea5a14ea9cedd304e9e2f4bf11395d312954e8ffc5ef923bb657037856ddd2d3c4be7b5fed5f1ced29b62707305c23427dbb281547425059c94ca60b13e01 | [
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[
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[
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[
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0.442401054083825
],
[
-1.3879883090669307,
1.1675871544734098,
-0.0281850154219... | [
false,
false,
false
] | H6AlP3 | AlH6P3 | A6B3C | [
"Al",
"H",
"P"
] | [
0.1,
0.6,
0.3
] | [
15,
13,
15,
15,
1,
1,
1,
1,
1,
1
] | 10 | 3 | 0 | [
0,
0,
0
] | [
"MSR-ACC-TAE25_Val__2454f0dbba58f144cb337618e5624520992cb06a"
] | null | {"input": {"basis_HF_CCSD": "cc-pVDZ-F12 and cc-pVTZ-F12, CBS extrapolation alpha=5", "basis_core_valence": "cc-pwCVTZ", "basis_delta_T": "jul-cc-pV(D+d)Z and jul-cc-pV(T+d)Z, extrapolation alpha=3.22", "conformational_sampling": "GFN2-xTB then r2SCAN-3c", "geometry_optimization": "B3LYP-D3(BJ)/def2-TZVPP (ORCA)", "mul... | false | false | ,Al,H,P, |
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