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| AA,A_AtimicN,surfaces,surfaces_key,ab,ab_key,a,a_key,b,b_key,reaction_energy,activation_energy | |
| Pd,46,-211,5,CH*,7,H*,1.0,C*,3,-0.447,0.68 | |
| Rh,45,-211,5,CH*,7,H*,2.0,C*,3,-0.019,0.96 | |
| Ru,44,-211,5,CH*,7,H*,3.0,C*,3,0.031,1.03 | |
| Re,75,-211,5,CH*,7,H*,4.0,C*,3,-0.363,1.22 | |
| Rh,45,-111,4,CH*,7,H*,5.0,C*,3,0.424,1.35 | |
| Pd,46,-111,4,CH*,7,H*,6.0,C*,3,0.389,1.38 | |
| Ni,28,-111,4,CH*,7,H*,7.0,C*,3,0.593,1.39 | |
| Cu,29,-211,5,CH*,7,H*,8.0,C*,3,0.744,1.61 | |
| Pt,78,-111,4,CH*,7,H*,9.0,C*,3,0.582,1.87 | |
| Pt,78,-211,5,CH*,7,H*,10.0,C*,3,0.353,1.87 | |
| Ag,47,-211,5,CH*,7,H*,11.0,C*,3,1.41,2.07 | |
| Cu,29,-111,4,CH*,7,H*,12.0,C*,3,1.426,2.21 | |
| Au,79,-211,5,CH*,7,H*,13.0,C*,3,1.413,2.35 | |
| Ag,47,-111,4,CH*,7,H*,14.0,C*,3,1.858,2.57 | |
| Au,79,-111,4,CH*,7,H*,15.0,C*,3,1.714,2.58 | |
| Mo,42,-1,1,CC*,1,C*,16.0,C*,3,-0.75,1.26 | |
| Co,27,-211,5,CCH*,2,C*,17.0,CH*,5,-0.148,1.6 | |
| Rh,45,-211,5,CCH*,2,C*,18.0,CH*,5,0.182,1.65 | |
| Ru,44,-211,5,CCH*,2,C*,19.0,CH*,5,0.032,1.88 | |
| Pt,78,-211,5,CCH*,2,C*,20.0,CH*,5,0.482,2.45 | |
| Cu,29,-211,5,CCH*,2,C*,21.0,CH*,5,1.892,2.8 | |
| Au,79,-211,5,CCH*,2,C*,22.0,CH*,5,2.912,3.81 | |
| Ag,47,-211,5,CCH*,2,C*,23.0,CH*,5,3.412,4.16 | |
| Rh,45,-211,5,CCH2*,3,C*,24.0,CH2*,6,-0.103,1.24 | |
| Ru,44,-211,5,CCH2*,3,C*,25.0,CH2*,6,0.047,1.36 | |
| Pt,78,-211,5,CCH2*,3,C*,26.0,CH2*,6,0.117,2.04 | |
| Cu,29,-211,5,CCH2*,3,C*,27.0,CH2*,6,1.517,2.37 | |
| Au,79,-211,5,CCH2*,3,C*,28.0,CH2*,6,1.917,2.9 | |
| Ag,47,-211,5,CCH2*,3,C*,29.0,CH2*,6,2.787,3.5 | |
| Ru,44,-211,5,CCH3*,4,C*,30.0,CH3*,10,-0.308,1.12 | |
| Rh,45,-211,5,CCH3*,4,C*,,CH3*,10,-0.138,1.15 | |
| Cu,29,-211,5,CCH3*,4,C*,,CH3*,10,0.762,1.59 | |
| Pt,78,-211,5,CCH3*,4,C*,,CH3*,10,0.242,1.75 | |
| Ag,47,-211,5,CCH3*,4,C*,,CH3*,10,1.472,2.02 | |
| Au,79,-211,5,CCH3*,4,C*,,CH3*,10,1.592,2.53 | |
| Mo,42,-1,1,CCO*,6,C*,,CO*,12,0.07,0.64 | |
| Mo,42,-1,1,CCHO*,5,C*,,HCO*,20,-0.72,0.83 | |
| Fe,26,-110,3,CO*,37,CO,,*,1,1.627,1.627 | |
| Fe,26,-111,4,CO*,37,CO,,*,1,4.133,4.133 | |
| Fe,26,-100,2,CO*,37,CO,,*,1,5.733,5.733 | |
| Rh,45,-211,5,CH2CH2*,9,H*,,CCH3*,4,0.00534,1.08661 | |
| Pt,78,-211,5,CH2CH2*,9,H*,,CCH3*,4,0.17734,1.58007 | |
| Cu,29,-211,5,CH2CH2*,9,H*,,CCH3*,4,1.38834,1.91665 | |
| Au,79,-211,5,CH2CH2*,9,H*,,CCH3*,4,1.95734,2.50654 | |
| Ag,47,-211,5,CH2CH2*,9,H*,,CCH3*,4,2.85434,2.53029 | |
| Rh,45,-111,4,CH2*,8,H*,,CH*,5,-0.44,0.07 | |
| Mn,25,-211,5,CH2*,8,H*,,CH*,5,-0.796,0.15 | |
| Re,75,-111,4,CH2*,8,H*,,CH*,5,-0.596,0.2 | |
| Ru,44,-111,4,CH2*,8,H*,,CH*,5,-0.469,0.22 | |
| Mn,25,-111,4,CH2*,8,H*,,CH*,5,-0.394,0.32 | |
| Ni,28,-111,4,CH2*,8,H*,,CH*,5,-0.351,0.34 | |
| Ru,44,-211,5,CH2*,8,H*,,CH*,5,-0.512,0.38 | |
| Re,75,-211,5,CH2*,8,H*,,CH*,5,-0.836,0.39 | |
| Pt,78,-111,4,CH2*,8,H*,,CH*,5,-0.332,0.59 | |
| Pd,46,-111,4,CH2*,8,H*,,CH*,5,-0.295,0.6 | |
| Pd,46,-211,5,CH2*,8,H*,,CH*,5,-0.16,0.77 | |
| Rh,45,-211,5,CH2*,8,H*,,CH*,5,-0.242,0.78 | |
| Ni,28,-211,5,CH2*,8,H*,,CH*,5,-0.35,0.79 | |
| Cu,29,-211,5,CH2*,8,H*,,CH*,5,0.421,1.05 | |
| Rh,45,-211,5,CHCH*,25,CH*,,CH*,5,-0.366,1.13 | |
| Cu,29,-111,4,CH2*,8,H*,,CH*,5,0.412,1.17 | |
| Ru,44,-211,5,CHCH*,25,CH*,,CH*,5,-0.426,1.2 | |
| Pt,78,-211,5,CH2*,8,H*,,CH*,5,-0.07,1.59 | |
| Au,79,-111,4,CH2*,8,H*,,CH*,5,0.75,1.61 | |
| Pt,78,-211,5,CHCH*,25,CH*,,CH*,5,-0.516,1.67 | |
| Ag,47,-111,4,CH2*,8,H*,,CH*,5,1.164,1.86 | |
| Ag,47,-211,5,CH2*,8,H*,,CH*,5,1.327,1.87 | |
| Cu,29,-211,5,CHCH*,25,CH*,,CH*,5,1.274,2.03 | |
| Au,79,-211,5,CH2*,8,H*,,CH*,5,1.3,2.35 | |
| Au,79,-211,5,CHCH*,25,CH*,,CH*,5,1.814,2.9 | |
| Ag,47,-211,5,CHCH*,25,CH*,,CH*,5,2.674,3.25 | |
| Mo,42,-1,1,CHCH*,25,CH*,,CH*,5,-0.5,0.76 | |
| Re,75,-211,5,CH3*,16,H*,,CH2*,6,-0.346,0.41 | |
| Rh,45,-211,5,CH3*,16,H*,,CH2*,6,-0.092,0.43 | |
| Pt,78,-211,5,CH3*,16,H*,,CH2*,6,-0.2,0.48 | |
| Rh,45,-111,4,CH3*,16,H*,,CH2*,6,0.17,0.6 | |
| Ru,44,-211,5,CH3*,16,H*,,CH2*,6,0.098,0.62 | |
| Mn,25,-211,5,CH3*,16,H*,,CH2*,6,-0.196,0.67 | |
| Ru,44,-111,4,CH3*,16,H*,,CH2*,6,0.001,0.7 | |
| Re,75,-111,4,CH3*,16,H*,,CH2*,6,-0.386,0.74 | |
| Mn,25,-111,4,CH3*,16,H*,,CH2*,6,-0.154,0.74 | |
| Pd,46,-211,5,CH3*,16,H*,,CH2*,6,0.04,0.74 | |
| Ni,28,-111,4,CH3*,16,H*,,CH2*,6,0.119,0.8 | |
| Pt,78,-111,4,CH3*,16,H*,,CH2*,6,0.308,0.98 | |
| Ni,28,-211,5,CH3*,16,H*,,CH2*,6,0.325,1.02 | |
| Pd,46,-111,4,CH3*,16,H*,,CH2*,6,0.325,1.03 | |
| Ru,44,-211,5,CH2CH2*,9,CH2*,,CH2*,6,0.194,1.06 | |
| Rh,45,-211,5,CH2CH2*,9,CH2*,,CH2*,6,0.03634,1.06234 | |
| Ru,44,-211,5,CHCH2*,26,CH*,,CH2*,6,-0.411,1.45 | |
| Cu,29,-211,5,CH3*,16,H*,,CH2*,6,1.191,1.53 | |
| Cu,29,-111,4,CH3*,16,H*,,CH2*,6,0.962,1.57 | |
| Pt,78,-211,5,CH2CH2*,9,CH2*,,CH2*,6,-0.06366,1.57234 | |
| Pt,78,-211,5,CHCH2*,26,CH*,,CH2*,6,0.009,1.643 | |
| Rh,45,-211,5,CHCH2*,26,CH*,,CH2*,6,-0.081,1.67 | |
| Au,79,-211,5,CH3*,16,H*,,CH2*,6,1.23,1.71 | |
| Au,79,-111,4,CH3*,16,H*,,CH2*,6,1.47,2.1 | |
| Ag,47,-211,5,CH3*,16,H*,,CH2*,6,1.757,2.13 | |
| Cu,29,-211,5,CH2CH2*,9,CH2*,,CH2*,6,2.17634,2.16234 | |
| Ag,47,-111,4,CH3*,16,H*,,CH2*,6,1.684,2.39 | |
| Au,79,-211,5,CH2CH2*,9,CH2*,,CH2*,6,2.06634,2.54234 | |
| Cu,29,-211,5,CHCH2*,26,CH*,,CH2*,6,1.929,2.8 | |
| Ag,47,-211,5,CH2CH2*,9,CH2*,,CH2*,6,3.34634,3.35234 | |
| Au,79,-211,5,CHCH2*,26,CH*,,CH2*,6,2.379,3.61 | |
| Ag,47,-211,5,CHCH2*,26,CH*,,CH2*,6,3.329,3.98 | |
| Mo,42,-1,1,CH2CH2*,9,CH2*,,CH2*,6,0.07,0.96 | |
| Rh,45,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,-0.26608,0.35294 | |
| Pt,78,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,-0.13408,0.76984 | |
| Cu,29,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,0.29692,0.88716 | |
| Ag,47,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,0.37292,1.10063 | |
| Au,79,-211,5,CH2CH3*,10,H*,,CH2CH2*,7,0.55592,1.43073 | |
| Rh,45,-211,5,CH3CH3,19,H*,,CH2CH3*,8,-0.03023,0.68087 | |
| Pt,78,-211,5,CH3CH3,19,H*,,CH2CH3*,8,-0.07823,0.68176 | |
| Ru,44,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,-0.439,1.709 | |
| Cu,29,-211,5,CH3CH3,19,H*,,CH2CH3*,8,1.05277,1.72461 | |
| Au,79,-211,5,CH3CH3,19,H*,,CH2CH3*,8,1.24177,1.78931 | |
| Rh,45,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,0.05775,2.029 | |
| Ag,47,-211,5,CH3CH3,19,H*,,CH2CH3*,8,1.77877,2.24261 | |
| Pt,78,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,0.11775,2.799 | |
| Cu,29,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,1.31775,2.999 | |
| Ag,47,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,2.12775,3.539 | |
| Au,79,-211,5,CH3CH2CH3,17,CH3*,,CH2CH3*,8,1.47775,3.979 | |
| Re,75,-211,5,CH4,24,H*,,CH3*,10,-0.816,0.49 | |
| Ru,44,-211,5,CH4,24,H*,,CH3*,10,-0.472,0.52 | |
| Rh,45,-211,5,CH4,24,H*,,CH3*,10,-0.132,0.66 | |
| Mn,25,-211,5,CH4,24,H*,,CH3*,10,-0.646,0.68 | |
| Pt,78,-211,5,CH4,24,H*,,CH3*,10,-0.04,0.73 | |
| Pd,46,-211,5,CH4,24,H*,,CH3*,10,0.34,0.83 | |
| Ru,44,-211,5,CHCH3*,27,CH*,,CH3*,10,-0.816,0.97 | |
| Re,75,-211,5,CH3CH3,19,CH3*,,CH3*,10,-1.05598,1.01002 | |
| Ru,44,-111,4,CH4,24,H*,,CH3*,10,0.291,1.06 | |
| Pt,78,-111,4,CH4,24,H*,,CH3*,10,0.198,1.06 | |
| Rh,45,-111,4,CH4,24,H*,,CH3*,10,0.52,1.08 | |
| Mn,25,-111,4,CH4,24,H*,,CH3*,10,-0.504,1.09 | |
| Pd,46,-111,4,CH4,24,H*,,CH3*,10,0.525,1.13 | |
| Ni,28,-211,5,CH4,24,H*,,CH3*,10,-0.035,1.13 | |
| Rh,45,-211,5,CH2CH3*,10,CH2*,,CH3*,10,-0.13775,1.13325 | |
| Re,75,-111,4,CH4,24,H*,,CH3*,10,-0.026,1.25 | |
| Ni,28,-111,4,CH4,24,H*,,CH3*,10,0.539,1.27 | |
| Ru,44,-211,5,CH2CH3*,10,CH2*,,CH3*,10,-0.311,1.27 | |
| Mn,25,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.75598,1.29202 | |
| Co,27,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.71598,1.32902 | |
| Pt,78,-211,5,CH2CH3*,10,CH2*,,CH3*,10,0.00225,1.42325 | |
| Ir,77,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.57798,1.45902 | |
| Rh,45,-211,5,CHCH3*,27,CH*,,CH3*,10,-0.116,1.57 | |
| Cu,29,-211,5,CHCH3*,27,CH*,,CH3*,10,0.694,1.59 | |
| Ru,44,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.67598,1.62002 | |
| Cu,29,-211,5,CH4,24,H*,,CH3*,10,0.911,1.7 | |
| Au,79,-211,5,CH4,24,H*,,CH3*,10,1.2,1.83 | |
| Rh,45,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.07598,1.92002 | |
| Cu,29,-111,4,CH4,24,H*,,CH3*,10,1.212,1.94 | |
| Cu,29,-211,5,CH2CH3*,10,CH2*,,CH3*,10,1.28225,1.98125 | |
| Ni,28,-211,5,CH3CH3,19,CH3*,,CH3*,10,-0.01598,1.98702 | |
| Pt,78,-211,5,CHCH3*,27,CH*,,CH3*,10,0.294,2.07 | |
| Au,79,-211,5,CH2CH3*,10,CH2*,,CH3*,10,1.39225,2.11325 | |
| Au,79,-111,4,CH4,24,H*,,CH3*,10,1.52,2.23 | |
| Ag,47,-211,5,CH4,24,H*,,CH3*,10,1.667,2.23 | |
| Ag,47,-211,5,CHCH3*,27,CH*,,CH3*,10,1.674,2.27 | |
| Ag,47,-211,5,CH2CH3*,10,CH2*,,CH3*,10,1.96225,2.33325 | |
| Ag,47,-111,4,CH4,24,H*,,CH3*,10,1.844,2.49 | |
| Au,79,-211,5,CHCH3*,27,CH*,,CH3*,10,1.534,2.5 | |
| Pt,78,-211,5,CH3CH3,19,CH3*,,CH3*,10,0.12402,2.59002 | |
| Pd,46,-211,5,CH3CH3,19,CH3*,,CH3*,10,0.78402,2.73902 | |
| Cu,29,-211,5,CH3CH3,19,CH3*,,CH3*,10,1.14402,2.95002 | |
| Au,79,-211,5,CH3CH3,19,CH3*,,CH3*,10,1.40402,3.61002 | |
| Ag,47,-211,5,CH3CH3,19,CH3*,,CH3*,10,1.98402,3.73002 | |
| Mo,42,-1,1,CH3CH3*,20,CH3*,,CH3*,10,0.38,1.48 | |
| Ru,44,-211,5,CO2,38,O*,,CO*,12,-1.477,-0.009 | |
| Ru,44,-111,4,CO2,38,O*,,CO*,12,-1.13,0.17 | |
| Rh,45,-211,5,CO2,38,O*,,CO*,12,-1.007,0.199 | |
| Co,27,-211,5,CO2,38,O*,,CO*,12,-1.107,0.372 | |
| Ni,28,-211,5,CO2,38,O*,,CO*,12,-0.927,0.408 | |
| Cu,29,-211,5,COH*,41,H*,,CO*,12,-1.38782,0.73658 | |
| Rh,45,-111,4,CO2,38,O*,,CO*,12,-0.47,0.74 | |
| Ni,28,-111,4,CO2,38,O*,,CO*,12,-0.38,0.89 | |
| Pt,78,-211,5,CO2,38,O*,,CO*,12,0.073,1.168 | |
| Cu,29,-211,5,CO2,38,O*,,CO*,12,0.853,1.558 | |
| Pd,46,-211,5,CO2,38,O*,,CO*,12,0.443,1.632 | |
| Pt,78,-111,4,CO2,38,O*,,CO*,12,0.96,1.68 | |
| Cu,29,-111,4,CO2,38,O*,,CO*,12,1.29,1.82 | |
| Pd,46,-111,4,CO2,38,O*,,CO*,12,0.74,1.84 | |
| Ag,47,-111,4,CO2,38,O*,,CO*,12,2.68,2.69 | |
| Ag,47,-211,5,CO2,38,O*,,CO*,12,2.623,2.739 | |
| Au,79,-211,5,CO2,38,O*,,CO*,12,2.823,3.088 | |
| Au,79,-111,4,CO2,38,O*,,CO*,12,3.29,3.38 | |
| Mo,42,-1,1,CHCO*,29,CH*,,CO*,12,0.1,0.75 | |
| Ag,47,-211,5,COOH*,42,H*,,CO2,13,-0.16,1.32 | |
| Cu,29,-211,5,COOH*,42,H*,,CO2,13,-0.12,1.32 | |
| Pd,46,-211,5,COOH*,42,H*,,CO2,13,0.11,0.74 | |
| Pt,78,-211,5,COOH*,42,H*,,CO2,13,0.41,1.0 | |
| Rh,45,-211,5,COOH*,42,H*,,CO2,13,0.54,1.01 | |
| Cu,29,-111,4,COOH*,42,H*,,CO2,13,-0.33,1.14 | |
| Pd,46,-111,4,COOH*,42,H*,,CO2,13,-0.22,0.72 | |
| Pt,78,-111,4,COOH*,42,H*,,CO2,13,0.13,0.77 | |
| Zn,30,-1,0,CH2O*,14,HCO*,,H*,16,0.12,0.13 | |
| Zn,30,-1,0,CH3O*,21,CH2O*,,H*,16,0.74,1.74 | |
| Zn,30,-1,0,CH3OH*,23,CH3O*,,H*,16,-1.06,0.16 | |
| Zn,30,-1,0,CH2OO*,15,HCOO*,,H*,16,-0.64,0.02 | |
| Cu,29,-211,5,CH3OH,22,H*,,H2COH*,18,0.82448,1.643 | |
| Rh,45,-211,5,CH3OH,22,H*,,H3CO*,19,-0.64978,0.59597 | |
| Pt,78,-211,5,CH3OH,22,H*,,H3CO*,19,-0.25706,0.87272 | |
| Pd,46,-211,5,CH3OH,22,H*,,H3CO*,19,0.12029,1.16477 | |
| Cu,29,-211,5,CH3OH,22,H*,,H3CO*,19,-0.03297,1.30059 | |
| Ag,47,-211,5,CH3OH,22,H*,,H3CO*,19,0.95285,1.73317 | |
| Mo,42,-1,1,CHCHO*,28,CH*,,HCO*,20,-0.1,0.79 | |
| Rh,45,-211,5,CN*,33,C*,,N*,23,0.115,1.88 | |
| Rh,45,-211,5,CH2N*,11,CH2*,,N*,23,-0.178,1.95 | |
| Pt,78,-211,5,CH2N*,11,CH2*,,N*,23,0.632,2.78 | |
| Pt,78,-211,5,CN*,33,C*,,N*,23,1.025,2.89 | |
| Cu,29,-211,5,CH2N*,11,CH2*,,N*,23,2.122,3.1 | |
| Cu,29,-211,5,CN*,33,C*,,N*,23,2.735,4.04 | |
| Ag,47,-211,5,CH2N*,11,CH2*,,N*,23,3.582,4.34 | |
| Ag,47,-211,5,CN*,33,C*,,N*,23,5.335,6.3 | |
| Rh,45,-211,5,CNH*,34,C*,,NH*,24,0.16,1.5 | |
| Rh,45,-211,5,CHNH*,30,CH*,,NH*,24,-0.658,1.54 | |
| Rh,45,-211,5,CH2NH*,12,CH2*,,NH*,24,0.017,1.91 | |
| Pt,78,-211,5,CH2NH*,12,CH2*,,NH*,24,0.307,1.96 | |
| Cu,29,-211,5,CH2NH*,12,CH2*,,NH*,24,1.327,2.12 | |
| Cu,29,-211,5,CHNH*,30,CH*,,NH*,24,0.832,2.63 | |
| Pt,78,-211,5,CHNH*,30,CH*,,NH*,24,0.062,2.74 | |
| Cu,29,-211,5,CNH*,34,C*,,NH*,24,1.41,2.78 | |
| Pt,78,-211,5,CNH*,34,C*,,NH*,24,1.16,2.95 | |
| Ag,47,-211,5,CH2NH*,12,CH2*,,NH*,24,2.877,3.48 | |
| Ag,47,-211,5,CHNH*,30,CH*,,NH*,24,2.742,3.81 | |
| Ag,47,-211,5,CNH*,34,C*,,NH*,24,3.64,4.85 | |
| Rh,45,-211,5,CNH2*,35,C*,,NH2*,25,-0.365,1.2 | |
| Rh,45,-211,5,CHNH2*,31,CH*,,NH2*,25,-0.803,1.45 | |
| Cu,29,-211,5,CNH2*,35,C*,,NH2*,25,0.255,1.9 | |
| Pt,78,-211,5,CHNH2*,31,CH*,,NH2*,25,-0.213,1.98 | |
| Cu,29,-211,5,CHNH2*,31,CH*,,NH2*,25,0.147,1.98 | |
| Pt,78,-211,5,CNH2*,35,C*,,NH2*,25,0.465,2.62 | |
| Ag,47,-211,5,CHNH2*,31,CH*,,NH2*,25,1.417,2.67 | |
| Ag,47,-211,5,CNH2*,35,C*,,NH2*,25,1.655,2.82 | |
| Re,75,-211,5,CO,36,C*,,O*,26,-4.057,-1.727 | |
| Re,75,-211,5,CH2O,13,CH2*,,O*,26,-3.67,-1.502 | |
| Fe,26,-211,5,CO,36,C*,,O*,26,-2.357,-0.437 | |
| Ru,44,-211,5,CO,36,C*,,O*,26,-1.767,-0.137 | |
| Ir,77,-211,5,CH2O,13,CH2*,,O*,26,-2.061,-0.102 | |
| Rh,45,-211,5,CO,36,C*,,O*,26,-1.177,0.093 | |
| Ru,44,-211,5,CH2O,13,CH2*,,O*,26,-1.79,0.133 | |
| Ir,77,-211,5,CO,36,C*,,O*,26,-1.287,0.173 | |
| Co,27,-211,5,CH2O,13,CH2*,,O*,26,-1.74,0.177 | |
| Co,27,-211,5,CO,36,C*,,O*,26,-1.387,0.253 | |
| Re,75,-211,5,CO*,37,C*,,O*,26,-1.87,0.46 | |
| Ni,28,-211,5,CO,36,C*,,O*,26,-1.207,0.493 | |
| Ni,28,-211,5,CH2O,13,CH2*,,O*,26,-1.06,0.768 | |
| Rh,45,-211,5,CH2O,13,CH2*,,O*,26,-1.34,0.77 | |
| Fe,26,-211,5,CO*,37,C*,,O*,26,-0.83,1.09 | |
| Pt,78,-211,5,CO,36,C*,,O*,26,0.423,1.173 | |
| Pt,78,-211,5,CH2O,13,CH2*,,O*,26,-0.3,1.3 | |
| Pd,46,-211,5,CO,36,C*,,O*,26,0.213,1.693 | |
| Co,27,-211,5,CO*,37,C*,,O*,26,0.15,1.79 | |
| Ru,44,-211,5,CO*,37,C*,,O*,26,0.19,1.82 | |
| Rh,45,-211,5,CO*,37,C*,,O*,26,0.69,1.96 | |
| Ni,28,-211,5,CO*,37,C*,,O*,26,0.48,2.18 | |
| Cu,29,-211,5,CO,36,C*,,O*,26,1.493,2.329 | |
| Pd,46,-211,5,CH2O,13,CH2*,,O*,26,0.48,2.34 | |
| Cu,29,-211,5,CH2O,13,CH2*,,O*,26,0.77,2.38 | |
| Ir,77,-211,5,CO*,37,C*,,O*,26,0.98,2.44 | |
| Cu,29,-211,5,CO*,37,C*,,O*,26,2.15,2.986 | |
| Pt,78,-211,5,CO*,37,C*,,O*,26,2.25,3.0 | |
| Pd,46,-211,5,CO*,37,C*,,O*,26,1.93,3.41 | |
| Ag,47,-211,5,CH2O,13,CH2*,,O*,26,2.6,3.72 | |
| Au,79,-211,5,CH2O,13,CH2*,,O*,26,2.46,3.831 | |
| Ag,47,-211,5,CO,36,C*,,O*,26,4.223,5.133 | |
| Ag,47,-211,5,CO*,37,C*,,O*,26,4.29,5.2 | |
| Au,79,-211,5,CO,36,C*,,O*,26,4.413,5.243 | |
| Au,79,-211,5,CO*,37,C*,,O*,26,4.78,5.61 | |
| Mo,42,-1,1,CH3O*,21,CH3*,,O*,26,-1.61,0.5 | |
| Mo,42,-1,1,CHO*,32,CH*,,O*,26,-1.73,0.68 | |
| Mo,42,-1,1,CH2O*,14,CH2*,,O*,26,-1.74,0.87 | |
| Mo,42,-1,1,CO*,37,C*,,O*,26,-0.87,1.44 | |
| Zn,30,-1,0,CO2*,39,CO*,,O*,26,-0.5,0.44 | |
| Zn,30,-1,0,CO3*,40,CO2,,O*,26,0.56,0.65 | |
| Ag,47,-211,5,COOH*,42,CO*,,OH*,27,0.43,0.71 | |
| Cu,29,-211,5,COOH*,42,CO*,,OH*,27,-0.13,0.41 | |
| Pd,46,-211,5,COOH*,42,CO*,,OH*,27,-0.17,0.99 | |
| Pt,78,-211,5,COOH*,42,CO*,,OH*,27,-0.18,1.18 | |
| Rh,45,-211,5,COOH*,42,CO*,,OH*,27,-0.75,0.81 | |
| Cu,29,-111,4,COOH*,42,CO*,,OH*,27,-0.04,0.47 | |
| Pd,46,-111,4,COOH*,42,CO*,,OH*,27,-0.15,0.86 | |
| Pt,78,-111,4,COOH*,42,CO*,,OH*,27,0.46,1.02 | |
| Zn,30,-211,5,H*,43,hfH2,,*,1,-0.26,-0.26 | |
| Pt,78,-100,2,H*2,44,H*1,,*2,2,-0.1,0.05 | |
| Pt,78,-111,4,H*2,44,H*1,,*2,2,-0.25,0.14 | |
| Pd,46,-100,2,H*2,44,H*1,,*2,2,-0.07,0.15 | |
| Pd,46,-111,4,H*2,44,H*1,,*2,2,-0.15,0.15 | |
| Mo,42,-100,2,H*2,44,H*1,,*2,2,-0.13,0.17 | |
| Ni,28,-111,4,H*2,44,H*1,,*2,2,-0.29,0.23 | |
| Ag,47,-111,4,H*2,44,H*1,,*2,2,0.12,0.24 | |
| Fe,26,-110,3,H*2,44,H*1,,*2,2,0.14,0.24 | |
| Fe,26,-100,2,H*2,44,H*1,,*2,2,-0.22,0.28 | |
| V(,23,-100,2,H*2,44,H*1,,*2,2,-0.14,0.29 | |
| Ag,47,-100,2,H*2,44,H*1,,*2,2,0.03,0.31 | |
| Au,79,-100,2,H*2,44,H*1,,*2,2,-0.09,0.31 | |
| Mo,42,-110,3,H*2,44,H*1,,*2,2,0.0,0.35 | |
| W(,74,-110,3,H*2,44,H*1,,*2,2,-0.09,0.36 | |
| Au,79,-111,4,H*2,44,H*1,,*2,2,-0.1,0.37 | |
| Ir,77,-100,2,H*2,44,H*1,,*2,2,0.15,0.41 | |
| Rh,45,-100,2,H*2,44,H*1,,*2,2,0.1,0.42 | |
| Cu,29,-100,2,H*2,44,H*1,,*2,2,0.21,0.43 | |
| Ta,73,-100,2,H*2,44,H*1,,*2,2,-0.04,0.44 | |
| V(,23,-110,3,H*2,44,H*1,,*2,2,0.28,0.44 | |
| Cu,29,-111,4,H*2,44,H*1,,*2,2,-0.2,0.46 | |
| Ni,28,-100,2,H*2,44,H*1,,*2,2,0.11,0.49 | |
| Ta,73,-110,3,H*2,44,H*1,,*2,2,0.35,0.5 | |
| W(,74,-100,2,H*2,44,H*1,,*2,2,-0.83,0.51 | |
| Rh,45,-111,4,H*2,44,H*1,,*2,2,-0.12,0.52 | |
| Ir,77,-111,4,H*2,44,H*1,,*2,2,0.08,0.52 | |
| Co,27,-1,0,H*2,44,H*1,,*2,2,0.07,0.59 | |
| Re,75,-1,0,H*2,44,H*1,,*2,2,0.3,0.62 | |
| Ru,44,-1,0,H*2,44,H*1,,*2,2,-0.03,0.67 | |
| Os,76,-1,0,H*2,44,H*1,,*2,2,0.78,1.0 | |
| Rh,45,-211,5,HCO*,53,H*,,CO*,12,-1.16342,-0.00361 | |
| Pt,78,-211,5,HCO*,53,H*,,CO*,12,-1.18766,0.06213 | |
| Pd,46,-211,5,HCO*,53,H*,,CO*,12,-0.93555,0.12419 | |
| Cu,29,-211,5,HCO*,53,H*,,CO*,12,-0.56893,0.35397 | |
| Au,79,-211,5,HCO*,53,H*,,CO*,12,-0.16232,0.41764 | |
| Ag,47,-211,5,HCO*,53,H*,,CO*,12,-0.00057,0.48163 | |
| Ag,47,-211,5,HCOO*,55,H*,,CO2,13,0.86,1.45 | |
| Cu,29,-211,5,HCOO*,55,H*,,CO2,13,0.88,1.32 | |
| Pd,46,-211,5,HCOO*,55,H*,,CO2,13,0.23,1.0 | |
| Pt,78,-211,5,HCOO*,55,H*,,CO2,13,0.18,1.02 | |
| Rh,45,-211,5,HCOO*,55,H*,,CO2,13,0.95,1.45 | |
| Cu,29,-111,4,HCOO*,55,H*,,CO2,13,0.54,1.13 | |
| Pd,46,-111,4,HCOO*,55,H*,,CO2,13,-0.35,0.92 | |
| Pt,78,-111,4,HCOO*,55,H*,,CO2,13,-0.31,1.09 | |
| Cu,29,-211,5,HCOH*,54,H*,,COH*,14,0.6293,1.362 | |
| Ag,47,-211,5,HCOOH,56,H*,,COOH*,15,0.76,1.22 | |
| Cu,29,-211,5,HCOOH,56,H*,,COOH*,15,-0.17,0.59 | |
| Pd,46,-211,5,HCOOH,56,H*,,COOH*,15,-0.83,-0.05 | |
| Pt,78,-211,5,HCOOH,56,H*,,COOH*,15,-1.52,-0.26 | |
| Rh,45,-211,5,HCOOH,56,H*,,COOH*,15,-1.45,-0.29 | |
| Cu,29,-111,4,HCOOH,56,H*,,COOH*,15,0.37,1.06 | |
| Pd,46,-111,4,HCOOH,56,H*,,COOH*,15,-0.71,0.14 | |
| Pt,78,-111,4,HCOOH,56,H*,,COOH*,15,-0.84,0.22 | |
| Rh,45,-111,4,H2,45,H*,,H*,16,-0.66,0.25 | |
| Ag,47,-111,4,H2,45,H*,,H*,16,0.46,1.0 | |
| Ru,44,-1,0,H2,45,H*,,H*,16,-1.1,-1.1 | |
| Ru,44,-1,0,H2,45,H*,,H*,16,-1.04,-1.04 | |
| Pt,78,-211,5,H2,45,H*,,H*,16,-1.0,0.09 | |
| Pd,46,-111,4,H2,45,H*,,H*,16,-0.79,0.12 | |
| Pt,78,-111,4,H2,45,H*,,H*,16,-0.704,0.19 | |
| Cu,29,-111,4,H2,45,H*,,H*,16,-0.15,0.63 | |
| Cu,29,-211,5,H2,45,H*,,H*,16,-0.118,0.68 | |
| Cu,29,-111,4,H2,45,H*,,H*,16,-0.176,0.78 | |
| Au,79,-211,5,H2,45,H*,,H*,16,0.2,0.98 | |
| Ag,47,-211,5,H2,45,H*,,H*,16,0.554,0.99 | |
| Au,79,-111,4,H2,45,H*,,H*,16,0.34,1.15 | |
| Zn,30,-1,0,H2,45,H*,,H*,16,-0.71,0.26 | |
| Zn,30,-1,0,HCO*,53,CO*,,H*,16,0.25,0.41 | |
| Zn,30,-1,0,HCOO*,55,CO2*,,H*,16,0.86,0.97 | |
| Pt,78,-211,5,H3CO*,50,H*,,H2CO*,17,-0.30927,0.61268 | |
| Rh,45,-211,5,H3CO*,50,H*,,H2CO*,17,-0.04646,0.67499 | |
| Pd,46,-211,5,H3CO*,50,H*,,H2CO*,17,-0.14124,0.68363 | |
| Ag,47,-211,5,H3CO*,50,H*,,H2CO*,17,0.82238,1.18091 | |
| Cu,29,-211,5,H3CO*,50,H*,,H2CO*,17,0.88521,1.21781 | |
| Cu,29,-211,5,H2COH*,47,H*,,H2CO*,17,0.02776,1.2198 | |
| Pt,78,-211,5,H2CO*,46,H*,,HCO*,20,-0.52383,0.35519 | |
| Rh,45,-211,5,H2CO*,46,H*,,HCO*,20,-0.04926,0.41239 | |
| Pd,46,-211,5,H2CO*,46,H*,,HCO*,20,-0.42032,0.55559 | |
| Cu,29,-211,5,H2CO*,46,H*,,HCO*,20,0.27833,0.84854 | |
| Cu,29,-211,5,HCOH*,54,H*,,HCO*,20,-0.18959,1.0631 | |
| Ag,47,-211,5,H2CO*,46,H*,,HCO*,20,1.12588,1.33812 | |
| Cu,29,-211,5,H2COH*,47,H*,,HCOH*,21,0.49568,0.916 | |
| Ag,47,-211,5,HCOOH,56,H*,,HCOO*,22,-0.27,0.29 | |
| Cu,29,-211,5,HCOOH,56,H*,,HCOO*,22,-1.15,0.16 | |
| Pd,46,-211,5,HCOOH,56,H*,,HCOO*,22,-0.97,0.15 | |
| Pt,78,-211,5,HCOOH,56,H*,,HCOO*,22,-1.3,0.02 | |
| Rh,45,-211,5,HCOOH,56,H*,,HCOO*,22,-1.86,-1.14 | |
| Cu,29,-111,4,HCOOH,56,H*,,HCOO*,22,-0.49,0.44 | |
| Pd,46,-111,4,HCOOH,56,H*,,HCOO*,22,-0.58,0.22 | |
| Pt,78,-111,4,HCOOH,56,H*,,HCOO*,22,-0.4,0.3 | |
| Re,75,-211,5,HCN,51,CH*,,N*,23,-4.24,-2.46 | |
| Ru,44,-211,5,HCN,51,CH*,,N*,23,-2.26,-0.896 | |
| Rh,45,-211,5,HCN,51,CH*,,N*,23,-1.71,-0.462 | |
| Co,27,-211,5,HCN,51,CH*,,N*,23,-1.39,-0.209 | |
| Ni,28,-211,5,HCN,51,CH*,,N*,23,-1.195,-0.055 | |
| Pt,78,-211,5,HCN,51,CH*,,N*,23,-0.49,0.502 | |
| Pd,46,-211,5,HCN,51,CH*,,N*,23,0.12,0.984 | |
| Rh,45,-211,5,HCN*,52,CH*,,N*,23,-0.203,1.045 | |
| Pt,78,-211,5,HCN*,52,CH*,,N*,23,0.637,1.629 | |
| Cu,29,-211,5,HCN,51,CH*,,N*,23,1.67,2.208 | |
| Cu,29,-211,5,HCN*,52,CH*,,N*,23,1.847,2.385 | |
| Au,79,-211,5,HCN,51,CH*,,N*,23,4.02,4.065 | |
| Ag,47,-211,5,HCN,51,CH*,,N*,23,4.36,4.334 | |
| Ag,47,-211,5,HCN*,52,CH*,,N*,23,4.377,4.351 | |
| Zn,30,-1,0,HCOO*,55,HCO*,,O*,26,-1.11,0.25 | |
| Mn,25,-211,5,H2O,48,H*,,OH*,27,-1.943,-0.25 | |
| Fe,26,-211,5,H2O,48,H*,,OH*,27,-1.716,-0.15 | |
| Ru,44,-211,5,H2O,48,H*,,OH*,27,-1.22,-0.005 | |
| Ir,77,-211,5,H2O,48,H*,,OH*,27,-1.058,0.242 | |
| Mn,25,-211,5,H2O*,49,H*,,OH*,27,-1.434,0.259 | |
| Ni,28,-211,5,H2O,48,H*,,OH*,27,-0.921,0.349 | |
| Fe,26,-211,5,H2O*,49,H*,,OH*,27,-1.201,0.365 | |
| Rh,45,-211,5,H2O,48,H*,,OH*,27,-0.857,0.487 | |
| Re,75,-111,4,H2O,48,H*,,OH*,27,-0.875,0.515 | |
| Ir,77,-211,5,H2O*,49,H*,,OH*,27,-0.777,0.523 | |
| Mn,25,-111,4,H2O,48,H*,,OH*,27,-1.506,0.552 | |
| Ru,44,-211,5,H2O*,49,H*,,OH*,27,-0.651,0.564 | |
| Fe,26,-111,4,H2O,48,H*,,OH*,27,-0.693,0.651 | |
| Mn,25,-111,4,H2O*,49,H*,,OH*,27,-1.395,0.663 | |
| Ni,28,-211,5,H2O*,49,H*,,OH*,27,-0.6,0.67 | |
| Ir,77,-111,4,H2O,48,H*,,OH*,27,0.262,0.679 | |
| Re,75,-111,4,H2O*,49,H*,,OH*,27,-0.71,0.68 | |
| Pt,78,-211,5,H2O,48,H*,,OH*,27,-0.138,0.719 | |
| Ru,44,-111,4,H2O,48,H*,,OH*,27,-0.25,0.739 | |
| Fe,26,-111,4,H2O*,49,H*,,OH*,27,-0.601,0.743 | |
| Ir,77,-111,4,H2O*,49,H*,,OH*,27,0.353,0.77 | |
| Rh,45,-211,5,H2O*,49,H*,,OH*,27,-0.57234,0.77166 | |
| Cu,29,-211,5,H2O,48,H*,,OH*,27,-0.097,0.798 | |
| Pd,46,-211,5,H2O,48,H*,,OH*,27,-0.107,0.823 | |
| Rh,45,-111,4,H2O,48,H*,,OH*,27,0.111,0.845 | |
| Pt,78,-111,4,H2O,48,H*,,OH*,27,0.605,0.849 | |
| Pt,78,-211,5,H2O*,49,H*,,OH*,27,0.00072,0.85772 | |
| Pt,78,-111,4,H2O*,49,H*,,OH*,27,0.656,0.9 | |
| Ni,28,-111,4,H2O,48,H*,,OH*,27,-0.193,0.909 | |
| Ru,44,-111,4,H2O*,49,H*,,OH*,27,-0.043,0.946 | |
| Rh,45,-111,4,H2O*,49,H*,,OH*,27,0.216,0.95 | |
| Ni,28,-111,4,H2O*,49,H*,,OH*,27,-0.147,0.955 | |
| Cu,29,-211,5,H2O*,49,H*,,OH*,27,0.087,0.982 | |
| Pd,46,-211,5,H2O*,49,H*,,OH*,27,0.06828,0.99828 | |
| Pd,46,-111,4,H2O,48,H*,,OH*,27,0.542,1.182 | |
| Pd,46,-111,4,H2O*,49,H*,,OH*,27,0.623,1.263 | |
| Cu,29,-111,4,H2O,48,H*,,OH*,27,0.215,1.303 | |
| Cu,29,-111,4,H2O*,49,H*,,OH*,27,0.256,1.344 | |
| Ag,47,-211,5,H2O,48,H*,,OH*,27,0.769,1.389 | |
| Ag,47,-211,5,H2O*,49,H*,,OH*,27,0.889,1.509 | |
| Ag,47,-111,4,H2O,48,H*,,OH*,27,0.914,1.783 | |
| Au,79,-211,5,H2O,48,H*,,OH*,27,1.039,1.82 | |
| Ag,47,-111,4,H2O*,49,H*,,OH*,27,0.955,1.824 | |
| Au,79,-211,5,H2O*,49,H*,,OH*,27,1.1,1.881 | |
| Au,79,-111,4,H2O,48,H*,,OH*,27,1.558,1.997 | |
| Au,79,-111,4,H2O*,49,H*,,OH*,27,1.584,2.023 | |
| Ru,44,-1,0,NH3*,62,NH3,,*,1,0.42,0.42 | |
| Ru,44,-1,0,NH3*,62,NH3,,*,1,0.86,0.86 | |
| Re,75,-211,5,N2,58,N*,,N*,23,-3.89,-1.0 | |
| Re,75,-110,3,N2,58,N*,,N*,23,-2.53,-0.76 | |
| Re,75,-311,6,N2,58,N*,,N*,23,-3.47,-0.67 | |
| Re,75,-532,7,N2,58,N*,,N*,23,-3.77,-0.54 | |
| Re,75,-111,4,N2,58,N*,,N*,23,-2.77,0.31 | |
| Ru,44,-1,0,N2,58,N*,,N*,23,-0.82,0.4 | |
| Ru,44,-1,0,N2,58,N*,,N*,23,-0.8,0.4 | |
| Re,75,-211,5,NH*,59,H*,,N*,23,-0.566,0.67 | |
| Ru,44,-211,5,N2,58,N*,,N*,23,-1.23,0.8 | |
| Ru,44,-110,3,N2,58,N*,,N*,23,-0.15,0.85 | |
| Ru,44,-311,6,N2,58,N*,,N*,23,-0.79,0.97 | |
| Ru,44,-532,7,N2,58,N*,,N*,23,-1.27,0.99 | |
| Rh,45,-211,5,N2,58,N*,,N*,23,-0.73,1.03 | |
| Ru,44,-1,0,NH*,59,H*,,N*,23,0.0,1.1 | |
| Rh,45,-532,7,N2,58,N*,,N*,23,-0.95,1.14 | |
| Re,75,-111,4,NH*,59,H*,,N*,23,-0.496,1.2 | |
| Rh,45,-110,3,N2,58,N*,,N*,23,-0.17,1.23 | |
| Co,27,-110,3,N2,58,N*,,N*,23,0.05,1.26 | |
| Ru,44,-1,0,NH*,59,H*,,N*,23,0.08,1.28 | |
| Rh,45,-311,6,N2,58,N*,,N*,23,-0.43,1.29 | |
| Ni,28,-110,3,N2,58,N*,,N*,23,0.03,1.33 | |
| Rh,45,-211,5,NH*,59,H*,,N*,23,-0.142,1.35 | |
| Co,27,-211,5,N2,58,N*,,N*,23,-0.39,1.35 | |
| Co,27,-532,7,N2,58,N*,,N*,23,-0.45,1.41 | |
| Ni,28,-111,4,NH*,59,H*,,N*,23,0.399,1.44 | |
| Ru,44,-211,5,NH*,59,H*,,N*,23,-0.162,1.44 | |
| Pd,46,-111,4,NH*,59,H*,,N*,23,0.365,1.45 | |
| Ni,28,-211,5,N2,58,N*,,N*,23,-0.11,1.46 | |
| Co,27,-311,6,N2,58,N*,,N*,23,-0.35,1.48 | |
| Ni,28,-211,5,NH*,59,H*,,N*,23,0.295,1.5 | |
| Ni,28,-532,7,N2,58,N*,,N*,23,-0.07,1.5 | |
| Ru,44,-111,4,N2,58,N*,,N*,23,-1.07,1.54 | |
| Pd,46,-211,5,NH*,59,H*,,N*,23,0.24,1.54 | |
| Ni,28,-311,6,N2,58,N*,,N*,23,-0.03,1.56 | |
| Pt,78,-211,5,NH*,59,H*,,N*,23,0.2,1.67 | |
| Ru,44,-1,0,N2,58,N*,,N*,23,-0.58,1.9 | |
| Co,27,-111,4,N2,58,N*,,N*,23,-0.09,2.02 | |
| Rh,45,-111,4,N2,58,N*,,N*,23,-0.25,2.15 | |
| Ni,28,-111,4,N2,58,N*,,N*,23,0.31,2.16 | |
| Cu,29,-111,4,NH*,59,H*,,N*,23,1.432,2.28 | |
| Au,79,-111,4,NH*,59,H*,,N*,23,1.67,2.36 | |
| Pt,78,-110,3,N2,58,N*,,N*,23,1.65,2.44 | |
| Cu,29,-211,5,NH*,59,H*,,N*,23,1.081,2.47 | |
| Pt,78,-311,6,N2,58,N*,,N*,23,1.45,2.52 | |
| Pt,78,-532,7,N2,58,N*,,N*,23,1.23,2.52 | |
| Pt,78,-211,5,N2,58,N*,,N*,23,1.35,2.55 | |
| Au,79,-211,5,NH*,59,H*,,N*,23,1.66,2.59 | |
| Ag,47,-111,4,NH*,59,H*,,N*,23,2.004,2.75 | |
| Ag,47,-211,5,NH*,59,H*,,N*,23,1.737,2.95 | |
| Pd,46,-532,7,N2,58,N*,,N*,23,1.59,2.95 | |
| Pd,46,-110,3,N2,58,N*,,N*,23,1.57,3.01 | |
| Pd,46,-211,5,N2,58,N*,,N*,23,1.81,3.04 | |
| Pd,46,-311,6,N2,58,N*,,N*,23,1.97,3.04 | |
| Pt,78,-111,4,N2,58,N*,,N*,23,1.45,3.9 | |
| Pd,46,-111,4,N2,58,N*,,N*,23,1.99,3.92 | |
| Cu,29,-311,6,N2,58,N*,,N*,23,2.65,4.0 | |
| Pt,78,-111,4,NH*,59,H*,,N*,23,0.498,4.1 | |
| Cu,29,-211,5,N2,58,N*,,N*,23,2.65,4.14 | |
| Cu,29,-532,7,N2,58,N*,,N*,23,2.61,4.17 | |
| Cu,29,-110,3,N2,58,N*,,N*,23,2.83,4.39 | |
| Cu,29,-111,4,N2,58,N*,,N*,23,3.43,4.82 | |
| Au,79,-211,5,N2,58,N*,,N*,23,5.89,6.526 | |
| Ag,47,-532,7,N2,58,N*,,N*,23,5.59,6.58 | |
| Ag,47,-311,6,N2,58,N*,,N*,23,5.63,6.58 | |
| Ag,47,-211,5,N2,58,N*,,N*,23,5.59,6.6 | |
| Au,79,-532,7,N2,58,N*,,N*,23,5.59,6.67 | |
| Au,79,-111,4,N2,58,N*,,N*,23,5.71,6.82 | |
| Ag,47,-110,3,N2,58,N*,,N*,23,6.05,6.91 | |
| Au,79,-311,6,N2,58,N*,,N*,23,5.97,6.96 | |
| Ag,47,-111,4,N2,58,N*,,N*,23,5.99,7.0 | |
| Au,79,-110,3,N2,58,N*,,N*,23,6.77,7.635 | |
| Fe,26,-211,5,N2,58,N*,,N*,23,-2.4,-0.26 | |
| Ru,44,-1,0,N2,58,N*,,N*,23,-0.92,0.61 | |
| Rh,45,-211,5,N2,58,N*,,N*,23,-0.36,1.32 | |
| Co,27,-1,0,N2,58,N*,,N*,23,-0.26,1.23 | |
| Ni,28,-211,5,N2,58,N*,,N*,23,-0.24,1.33 | |
| Pd,46,-211,5,N2,58,N*,,N*,23,1.44,2.66 | |
| Ru,44,-1,0,NH2*,60,H*,,NH*,24,-0.87,0.43 | |
| Mn,25,-111,4,NH2*,60,H*,,NH*,24,-0.964,0.46 | |
| Re,75,-111,4,NH2*,60,H*,,NH*,24,-0.686,0.81 | |
| Ni,28,-111,4,NH2*,60,H*,,NH*,24,-0.271,0.84 | |
| Pd,46,-111,4,NH2*,60,H*,,NH*,24,0.185,1.17 | |
| Ru,44,-111,4,NH2*,60,H*,,NH*,24,0.121,1.23 | |
| Ir,77,-111,4,NH2*,60,H*,,NH*,24,0.157,1.24 | |
| Pt,78,-111,4,NH2*,60,H*,,NH*,24,-0.022,1.38 | |
| Ru,44,-1,0,NH2*,60,H*,,NH*,24,0.16,1.46 | |
| Ni,28,-211,5,NH2*,60,H*,,NH*,24,0.375,1.62 | |
| Rh,45,-211,5,NH2*,60,H*,,NH*,24,0.288,1.66 | |
| Re,75,-211,5,NH2*,60,H*,,NH*,24,-0.426,1.67 | |
| Ru,44,-211,5,NH2*,60,H*,,NH*,24,0.278,1.75 | |
| Cu,29,-111,4,NH2*,60,H*,,NH*,24,0.522,1.79 | |
| Pt,78,-211,5,NH2*,60,H*,,NH*,24,0.87,1.81 | |
| Pd,46,-211,5,NH2*,60,H*,,NH*,24,0.72,1.95 | |
| Ir,77,-211,5,NH2*,60,H*,,NH*,24,0.296,2.09 | |
| Au,79,-111,4,NH2*,60,H*,,NH*,24,1.17,2.12 | |
| Ag,47,-111,4,NH2*,60,H*,,NH*,24,1.424,2.36 | |
| Cu,29,-211,5,NH2*,60,H*,,NH*,24,1.151,2.46 | |
| Au,79,-211,5,NH2*,60,H*,,NH*,24,1.79,2.6 | |
| Ag,47,-211,5,NH2*,60,H*,,NH*,24,1.967,3.07 | |
| Re,75,-211,5,NH3,61,H*,,NH2*,25,-2.076,-0.02 | |
| Ru,44,-211,5,NH3,61,H*,,NH2*,25,-1.392,0.3 | |
| Ir,77,-211,5,NH3,61,H*,,NH2*,25,-1.574,0.31 | |
| Ir,77,-111,4,NH3,61,H*,,NH2*,25,-0.133,0.6 | |
| Re,75,-111,4,NH3,61,H*,,NH2*,25,-0.846,0.63 | |
| Rh,45,-211,5,NH3,61,H*,,NH2*,25,-1.052,0.65 | |
| Pt,78,-111,4,NH3,61,H*,,NH2*,25,0.128,0.67 | |
| Pt,78,-211,5,NH3,61,H*,,NH2*,25,-0.96,0.69 | |
| Ni,28,-211,5,NH3,61,H*,,NH2*,25,-1.065,0.72 | |
| Ru,44,-1,0,NH3*,62,H*,,NH2*,25,-0.45,0.75 | |
| Rh,45,-111,4,NH3,61,H*,,NH2*,25,-0.2,0.92 | |
| Re,75,-211,5,NH3*,62,H*,,NH2*,25,-1.096,0.96 | |
| Ni,28,-111,4,NH3,61,H*,,NH2*,25,-0.211,1.03 | |
| Re,75,-111,4,NH3*,62,H*,,NH2*,25,-0.296,1.18 | |
| Ru,44,-1,0,NH3*,62,H*,,NH2*,25,-0.19,1.21 | |
| Ir,77,-111,4,NH3*,62,H*,,NH2*,25,0.487,1.22 | |
| Pt,78,-111,4,NH3*,62,H*,,NH2*,25,0.688,1.23 | |
| Cu,29,-211,5,NH3,61,H*,,NH2*,25,-0.149,1.24 | |
| Pd,46,-211,5,NH3,61,H*,,NH2*,25,-0.47,1.25 | |
| Ir,77,-211,5,NH3*,62,H*,,NH2*,25,-0.624,1.26 | |
| Ru,44,-211,5,NH3*,62,H*,,NH2*,25,-0.422,1.27 | |
| Ni,28,-111,4,NH3*,62,H*,,NH2*,25,0.039,1.28 | |
| Ni,28,-211,5,NH3*,62,H*,,NH2*,25,-0.445,1.34 | |
| Rh,45,-211,5,NH3*,62,H*,,NH2*,25,-0.352,1.35 | |
| Rh,45,-111,4,NH3*,62,H*,,NH2*,25,0.29,1.41 | |
| Pt,78,-211,5,NH3*,62,H*,,NH2*,25,-0.11,1.54 | |
| Cu,29,-211,5,NH3*,62,H*,,NH2*,25,0.261,1.65 | |
| Pd,46,-211,5,NH3*,62,H*,,NH2*,25,0.14,1.86 | |
| Au,79,-211,5,NH3,61,H*,,NH2*,25,0.73,1.95 | |
| Au,79,-211,5,NH3*,62,H*,,NH2*,25,1.02,2.24 | |
| Ag,47,-211,5,NH3,61,H*,,NH2*,25,0.857,2.28 | |
| Ag,47,-211,5,NH3*,62,H*,,NH2*,25,1.107,2.53 | |
| Re,75,-211,5,NO,63,N*,,O*,26,-6.715,-4.188 | |
| Re,75,-532,7,NO,63,N*,,O*,26,-6.555,-4.088 | |
| Re,75,-311,6,NO,63,N*,,O*,26,-6.405,-3.909 | |
| Re,75,-110,3,NO,63,N*,,O*,26,-6.035,-3.903 | |
| Re,75,-111,4,NO,63,N*,,O*,26,-5.805,-2.465 | |
| Ru,44,-211,5,NO,63,N*,,O*,26,-3.985,-2.025 | |
| Ru,44,-532,7,NO,63,N*,,O*,26,-3.915,-1.895 | |
| Ru,44,-311,6,NO,63,N*,,O*,26,-3.725,-1.845 | |
| Ru,44,-110,3,NO,63,N*,,O*,26,-3.465,-1.835 | |
| Co,27,-211,5,NO,63,N*,,O*,26,-3.615,-1.655 | |
| Co,27,-532,7,NO,63,N*,,O*,26,-3.635,-1.625 | |
| Co,27,-311,6,NO,63,N*,,O*,26,-3.455,-1.595 | |
| Co,27,-110,3,NO,63,N*,,O*,26,-3.015,-1.565 | |
| Rh,45,-211,5,NO,63,N*,,O*,26,-3.355,-1.515 | |
| Ni,28,-110,3,NO,63,N*,,O*,26,-2.745,-1.505 | |
| Ni,28,-211,5,NO,63,N*,,O*,26,-3.145,-1.485 | |
| Rh,45,-532,7,NO,63,N*,,O*,26,-3.415,-1.445 | |
| Ni,28,-532,7,NO,63,N*,,O*,26,-3.105,-1.435 | |
| Ni,28,-311,6,NO,63,N*,,O*,26,-2.965,-1.395 | |
| Re,75,-532,7,NO*,64,N*,,O*,26,-3.76,-1.293 | |
| Rh,45,-311,6,NO,63,N*,,O*,26,-3.135,-1.265 | |
| Rh,45,-110,3,NO,63,N*,,O*,26,-2.975,-1.265 | |
| Re,75,-110,3,NO*,64,N*,,O*,26,-3.29,-1.158 | |
| Ru,44,-111,4,NO,63,N*,,O*,26,-3.875,-0.975 | |
| Re,75,-211,5,NO*,64,N*,,O*,26,-3.48,-0.953 | |
| Co,27,-111,4,NO,63,N*,,O*,26,-3.165,-0.635 | |
| Rh,45,-111,4,NO,63,N*,,O*,26,-2.845,-0.515 | |
| Ni,28,-111,4,NO,63,N*,,O*,26,-2.765,-0.455 | |
| Re,75,-111,4,NO*,64,N*,,O*,26,-3.43,-0.09 | |
| Pd,46,-532,7,NO,63,N*,,O*,26,-1.005,-0.065 | |
| Pd,46,-211,5,NO,63,N*,,O*,26,-0.785,-0.015 | |
| Pd,46,-110,3,NO,63,N*,,O*,26,-0.815,0.015 | |
| Pt,78,-110,3,NO,63,N*,,O*,26,-0.945,0.025 | |
| Pd,46,-311,6,NO,63,N*,,O*,26,-0.595,0.035 | |
| Pt,78,-532,7,NO,63,N*,,O*,26,-1.385,0.065 | |
| Pt,78,-311,6,NO,63,N*,,O*,26,-1.325,0.105 | |
| Pt,78,-211,5,NO,63,N*,,O*,26,-1.275,0.115 | |
| Co,27,-110,3,NO*,64,N*,,O*,26,-0.99,0.46 | |
| Cu,29,-311,6,NO,63,N*,,O*,26,-0.925,0.485 | |
| Co,27,-211,5,NO*,64,N*,,O*,26,-1.46,0.5 | |
| Co,27,-311,6,NO*,64,N*,,O*,26,-1.36,0.5 | |
| Ru,44,-211,5,NO*,64,N*,,O*,26,-1.4,0.56 | |
| Co,27,-532,7,NO*,64,N*,,O*,26,-1.43,0.58 | |
| Cu,29,-110,3,NO,63,N*,,O*,26,-0.755,0.595 | |
| Ru,44,-110,3,NO*,64,N*,,O*,26,-1.02,0.61 | |
| Ni,28,-110,3,NO*,64,N*,,O*,26,-0.62,0.62 | |
| Cu,29,-211,5,NO,63,N*,,O*,26,-1.015,0.625 | |
| Cu,29,-532,7,NO,63,N*,,O*,26,-1.025,0.645 | |
| Ru,44,-311,6,NO*,64,N*,,O*,26,-1.14,0.74 | |
| Ni,28,-211,5,NO*,64,N*,,O*,26,-0.91,0.75 | |
| Ru,44,-532,7,NO*,64,N*,,O*,26,-1.26,0.76 | |
| Ni,28,-532,7,NO*,64,N*,,O*,26,-0.88,0.79 | |
| Ni,28,-311,6,NO*,64,N*,,O*,26,-0.76,0.81 | |
| Rh,45,-211,5,NO*,64,N*,,O*,26,-0.96,0.88 | |
| Rh,45,-110,3,NO*,64,N*,,O*,26,-0.71,1.0 | |
| Pd,46,-111,4,NO,63,N*,,O*,26,-0.725,1.015 | |
| Rh,45,-532,7,NO*,64,N*,,O*,26,-0.95,1.02 | |
| Rh,45,-311,6,NO*,64,N*,,O*,26,-0.77,1.1 | |
| Pt,78,-111,4,NO,63,N*,,O*,26,-0.925,1.165 | |
| Cu,29,-311,6,NO*,64,N*,,O*,26,-0.14,1.27 | |
| Cu,29,-111,4,NO,63,N*,,O*,26,-0.485,1.285 | |
| Cu,29,-110,3,NO*,64,N*,,O*,26,-0.02,1.33 | |
| Co,27,-111,4,NO*,64,N*,,O*,26,-1.18,1.35 | |
| Cu,29,-211,5,NO*,64,N*,,O*,26,-0.19,1.45 | |
| Ru,44,-111,4,NO*,64,N*,,O*,26,-1.42,1.48 | |
| Rh,45,-111,4,NO*,64,N*,,O*,26,-0.83,1.5 | |
| Cu,29,-532,7,NO*,64,N*,,O*,26,-0.15,1.52 | |
| Ni,28,-111,4,NO*,64,N*,,O*,26,-0.77,1.54 | |
| Pd,46,-110,3,NO*,64,N*,,O*,26,0.95,1.78 | |
| Pd,46,-211,5,NO*,64,N*,,O*,26,1.04,1.81 | |
| Pd,46,-532,7,NO*,64,N*,,O*,26,0.89,1.83 | |
| Pd,46,-311,6,NO*,64,N*,,O*,26,1.25,1.88 | |
| Pt,78,-110,3,NO*,64,N*,,O*,26,0.92,1.89 | |
| Pt,78,-532,7,NO*,64,N*,,O*,26,0.54,1.99 | |
| Pt,78,-211,5,NO*,64,N*,,O*,26,0.61,2.0 | |
| Cu,29,-111,4,NO*,64,N*,,O*,26,0.23,2.0 | |
| Pt,78,-311,6,NO*,64,N*,,O*,26,0.71,2.14 | |
| Ag,47,-311,6,NO,63,N*,,O*,26,1.605,2.485 | |
| Pt,78,-111,4,NO*,64,N*,,O*,26,0.46,2.55 | |
| Ag,47,-532,7,NO,63,N*,,O*,26,1.405,2.555 | |
| Ag,47,-211,5,NO,63,N*,,O*,26,1.635,2.595 | |
| Ag,47,-311,6,NO*,64,N*,,O*,26,1.76,2.64 | |
| Au,79,-311,6,NO,63,N*,,O*,26,2.315,2.705 | |
| Ag,47,-110,3,NO,63,N*,,O*,26,1.805,2.715 | |
| Au,79,-110,3,NO,63,N*,,O*,26,2.715,2.745 | |
| Ag,47,-211,5,NO*,64,N*,,O*,26,1.8,2.76 | |
| Pd,46,-111,4,NO*,64,N*,,O*,26,1.03,2.77 | |
| Ag,47,-110,3,NO*,64,N*,,O*,26,1.86,2.77 | |
| Au,79,-211,5,NO,63,N*,,O*,26,2.285,2.775 | |
| Ag,47,-532,7,NO*,64,N*,,O*,26,1.63,2.78 | |
| Au,79,-532,7,NO,63,N*,,O*,26,1.985,2.835 | |
| Au,79,-110,3,NO*,64,N*,,O*,26,2.82,2.85 | |
| Au,79,-311,6,NO*,64,N*,,O*,26,2.57,2.96 | |
| Au,79,-211,5,NO*,64,N*,,O*,26,2.54,3.03 | |
| Ag,47,-111,4,NO,63,N*,,O*,26,1.775,3.075 | |
| Au,79,-532,7,NO*,64,N*,,O*,26,2.26,3.11 | |
| Ag,47,-111,4,NO*,64,N*,,O*,26,1.82,3.12 | |
| Au,79,-111,4,NO,63,N*,,O*,26,2.195,3.555 | |
| Au,79,-111,4,NO*,64,N*,,O*,26,2.24,3.6 | |
| Ru,44,-211,5,OCH*,70,O*,,CH*,5,-0.878,1.1 | |
| Rh,45,-211,5,OCH*,70,O*,,CH*,5,-0.458,1.54 | |
| Cu,29,-211,5,OCH*,70,O*,,CH*,5,0.852,2.31 | |
| Pt,78,-211,5,OCH*,70,O*,,CH*,5,0.862,3.12 | |
| Ag,47,-211,5,OCH*,70,O*,,CH*,5,2.952,3.89 | |
| Au,79,-211,5,OCH*,70,O*,,CH*,5,3.382,4.63 | |
| Rh,45,-211,5,OCH2*,71,O*,,CH2*,6,-0.373,1.75 | |
| Pt,78,-211,5,OCH2*,71,O*,,CH2*,6,0.337,1.95 | |
| Cu,29,-211,5,OCH2*,71,O*,,CH2*,6,0.827,2.45 | |
| Pd,46,-211,5,OCH2*,71,O*,,CH2*,6,0.967,2.84 | |
| Ag,47,-211,5,OCH2*,71,O*,,CH2*,6,2.607,3.74 | |
| Rh,45,-211,5,OCH3*,74,O*,,CH3*,10,-0.378,1.31 | |
| Pt,78,-211,5,OCH3*,74,O*,,CH3*,10,0.272,1.64 | |
| Pd,46,-211,5,OCH3*,74,O*,,CH3*,10,0.682,1.8 | |
| Cu,29,-211,5,OCH3*,74,O*,,CH3*,10,0.582,1.81 | |
| Ag,47,-211,5,OCH3*,74,O*,,CH3*,10,1.632,2.34 | |
| Re,75,-211,5,OH*,77,O*,,H*,16,-0.822,0.573 | |
| Re,75,-111,4,OH*,77,O*,,H*,16,-1.327,0.6 | |
| Fe,26,-211,5,OH*,77,O*,,H*,16,-0.206,0.769 | |
| Ir,77,-211,5,OH*,77,O*,,H*,16,-0.39,0.95 | |
| Ru,44,-211,5,OH*,77,O*,,H*,16,0.056,0.955 | |
| Ni,28,-111,4,OH*,77,O*,,H*,16,-0.239,0.978 | |
| Rh,45,-111,4,OH*,77,O*,,H*,16,-0.201,1.084 | |
| Rh,45,-211,5,OH*,77,O*,,H*,16,0.153,1.094 | |
| Ru,44,-111,4,OH*,77,O*,,H*,16,-0.698,1.119 | |
| Pt,78,-111,4,OH*,77,O*,,H*,16,0.311,1.161 | |
| Ni,28,-211,5,OH*,77,O*,,H*,16,0.251,1.174 | |
| Pd,46,-111,4,OH*,77,O*,,H*,16,0.218,1.18 | |
| Pt,78,-211,5,OH*,77,O*,,H*,16,0.458,1.238 | |
| Pd,46,-211,5,OH*,77,O*,,H*,16,0.787,1.41 | |
| Cu,29,-211,5,OH*,77,O*,,H*,16,0.909,1.666 | |
| Cu,29,-111,4,OH*,77,O*,,H*,16,0.679,1.729 | |
| Au,79,-111,4,OH*,77,O*,,H*,16,1.392,2.175 | |
| Au,79,-211,5,OH*,77,O*,,H*,16,1.771,2.236 | |
| Ag,47,-211,5,OH*,77,O*,,H*,16,1.895,2.309 | |
| Ag,47,-111,4,OH*,77,O*,,H*,16,1.624,2.422 | |
| Zn,30,-1,0,OH*,77,O*,,H*,16,0.18,0.67 | |
| Zn,30,-1,0,OCH2OH*,73,HCOOH*,,H*,16,1.07,1.26 | |
| Zn,30,-1,0,OCH2OH*,73,OCH2O*,,H*,16,-0.5,1.22 | |
| Re,75,-110,3,O2,65,O*,,O*,26,-7.73,-4.5 | |
| Re,75,-532,7,O2,65,O*,,O*,26,-7.53,-4.068 | |
| Fe,26,-110,3,O2,65,O*,,O*,26,-6.214,-3.424 | |
| Re,75,-211,5,O2,65,O*,,O*,26,-7.73,-3.23 | |
| Re,75,-111,4,O2,65,O*,,O*,26,-7.03,-3.173 | |
| Re,75,-311,6,O2,65,O*,,O*,26,-7.53,-3.034 | |
| Ru,44,-110,3,O2,65,O*,,O*,26,-4.97,-2.54 | |
| Fe,26,-211,5,O2,65,O*,,O*,26,-6.19,-2.383 | |
| Co,27,-532,7,O2,65,O*,,O*,26,-5.01,-2.279 | |
| Ru,44,-532,7,O2,65,O*,,O*,26,-4.75,-2.094 | |
| Co,27,-110,3,O2,65,O*,,O*,26,-4.27,-2.043 | |
| Rh,45,-110,3,O2,65,O*,,O*,26,-3.97,-1.83 | |
| Ni,28,-532,7,O2,65,O*,,O*,26,-4.33,-1.796 | |
| Co,27,-211,5,O2,65,O*,,O*,26,-5.03,-1.745 | |
| Ir,77,-110,3,O2,65,O*,,O*,26,-3.794,-1.705 | |
| Ru,44,-211,5,O2,65,O*,,O*,26,-4.93,-1.69 | |
| Ni,28,-110,3,O2,65,O*,,O*,26,-3.71,-1.646 | |
| Ir,77,-211,5,O2,65,O*,,O*,26,-4.81,-1.624 | |
| Ru,44,-311,6,O2,65,O*,,O*,26,-4.85,-1.614 | |
| Rh,45,-532,7,O2,65,O*,,O*,26,-4.07,-1.611 | |
| Co,27,-311,6,O2,65,O*,,O*,26,-4.75,-1.561 | |
| Ru,44,-111,4,O2,65,O*,,O*,26,-4.87,-1.39 | |
| Ni,28,-211,5,O2,65,O*,,O*,26,-4.37,-1.382 | |
| Co,27,-111,4,O2,65,O*,,O*,26,-4.43,-1.327 | |
| Rh,45,-211,5,O2,65,O*,,O*,26,-4.17,-1.272 | |
| Ni,28,-311,6,O2,65,O*,,O*,26,-4.09,-1.211 | |
| Rh,45,-311,6,O2,65,O*,,O*,26,-4.03,-1.179 | |
| Ni,28,-111,4,O2,65,O*,,O*,26,-4.03,-1.043 | |
| Rh,45,-111,4,O2,65,O*,,O*,26,-3.63,-0.94 | |
| Cu,29,-110,3,O2,65,O*,,O*,26,-2.53,-0.85 | |
| Cu,29,-532,7,O2,65,O*,,O*,26,-2.85,-0.745 | |
| Cu,29,-211,5,O2,65,O*,,O*,26,-2.87,-0.557 | |
| Cu,29,-311,6,O2,65,O*,,O*,26,-2.69,-0.469 | |
| Pd,46,-110,3,O2,65,O*,,O*,26,-1.39,-0.26 | |
| Pd,46,-311,6,O2,65,O*,,O*,26,-1.35,-0.17 | |
| Pt,78,-532,7,O2,65,O*,,O*,26,-2.19,-0.15 | |
| Pd,46,-532,7,O2,65,O*,,O*,26,-1.79,-0.15 | |
| Pd,46,-211,5,O2,65,O*,,O*,26,-1.57,-0.13 | |
| Ni,28,-111,4,O2*,66,O*,,O*,26,-3.06,-0.073 | |
| Cu,29,-111,4,O2,65,O*,,O*,26,-2.59,0.01 | |
| Pt,78,-311,6,O2,65,O*,,O*,26,-2.29,0.02 | |
| Pt,78,-110,3,O2,65,O*,,O*,26,-1.73,0.03 | |
| Rh,45,-111,4,O2*,66,O*,,O*,26,-2.53,0.16 | |
| Pt,78,-211,5,O2,65,O*,,O*,26,-2.09,0.17 | |
| Ru,44,-111,4,O2*,66,O*,,O*,26,-3.29,0.19 | |
| Cu,29,-111,4,O2*,66,O*,,O*,26,-2.38,0.22 | |
| Ag,47,-110,3,O2,65,O*,,O*,26,-0.63,0.53 | |
| Ag,47,-532,7,O2,65,O*,,O*,26,-0.97,0.54 | |
| Ag,47,-311,6,O2,65,O*,,O*,26,-0.61,0.59 | |
| Pd,46,-111,4,O2,65,O*,,O*,26,-1.63,0.61 | |
| Ag,47,-211,5,O2,65,O*,,O*,26,-0.51,0.61 | |
| Pt,78,-111,4,O2,65,O*,,O*,26,-1.49,0.62 | |
| Pt,78,-111,4,O2*,66,O*,,O*,26,-1.32,0.79 | |
| Ag,47,-111,4,O2*,66,O*,,O*,26,-1.0,0.88 | |
| Pd,46,-111,4,O2*,66,O*,,O*,26,-1.19,1.05 | |
| Ru,44,-211,5,OCH*,70,CH*,,O*,26,-0.878,1.092 | |
| Ag,47,-111,4,O2,65,O*,,O*,26,-0.63,1.25 | |
| Rh,45,-211,5,OCH3*,74,CH3*,,O*,26,-0.378,1.302 | |
| Au,79,-110,3,O2,65,O*,,O*,26,0.47,1.33 | |
| Au,79,-311,6,O2,65,O*,,O*,26,0.47,1.36 | |
| Au,79,-532,7,O2,65,O*,,O*,26,0.19,1.44 | |
| Au,79,-211,5,O2,65,O*,,O*,26,0.49,1.45 | |
| Rh,45,-211,5,OCH*,70,CH*,,O*,26,-0.458,1.532 | |
| Pt,78,-211,5,OCH3*,74,CH3*,,O*,26,0.272,1.632 | |
| Rh,45,-211,5,OCH2*,71,CH2*,,O*,26,-0.373,1.737 | |
| Pd,46,-211,5,OCH3*,74,CH3*,,O*,26,0.682,1.792 | |
| Cu,29,-211,5,OCH3*,74,CH3*,,O*,26,0.582,1.802 | |
| Pt,78,-211,5,OCH2*,71,CH2*,,O*,26,0.337,1.937 | |
| Cu,29,-211,5,OCH*,70,CH*,,O*,26,0.852,2.302 | |
| Ag,47,-211,5,OCH3*,74,CH3*,,O*,26,1.632,2.332 | |
| Cu,29,-211,5,OCH2*,71,CH2*,,O*,26,0.827,2.437 | |
| Au,79,-111,4,O2,65,O*,,O*,26,0.49,2.49 | |
| Pd,46,-211,5,OCH2*,71,CH2*,,O*,26,0.967,2.827 | |
| Pt,78,-211,5,OCH*,70,CH*,,O*,26,0.862,3.112 | |
| Ag,47,-211,5,OCH2*,71,CH2*,,O*,26,2.607,3.727 | |
| Ag,47,-211,5,OCH*,70,CH*,,O*,26,2.952,3.882 | |
| Au,79,-211,5,OCH*,70,CH*,,O*,26,3.382,4.622 | |
| Zn,30,-1,0,OCH2OH*,73,CH2O*,,OH*,27,-0.33,0.55 | |
| Cu,29,-211,5,OCHCHO*,76,CHO*,,CHO*,11,-1.513,0.564 | |
| Cu,29,-211,5,OCCO*,69,CO*,,CO*,12,1.164,1.546 | |
| Cu,29,-211,5,OCCHO*,68,CO*,,CHO*,11,0.115,0.675 | |
| Cu,29,-211,5,OCHCH2O*,75,CH2O*,,CHO*,11,-1.19,0.374 | |
| Cu,29,-211,5,OCH2CH2O*,72,CH2O*,,CH2O*,9,-1.265,0.203 | |
| Cu,29,-211,5,OCCH2O*,67,CO*,,CH2O*,9,0.13,0.355 | |