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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_18//b3lyp_molsimps/Ru_31a_18 OH//b3lyp_molsimps/Ru_31a_18/OH LS Ru_31a_18_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1540.0108224; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_17//b3lyp_molsimps/Ru_31a_17 OOH//b3lyp_molsimps/Ru_31a_17/OOH LS Ru_31a_17_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1768.7945064; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_16//b3lyp_molsimps/Ru_31a_16 VAC//b3lyp_molsimps/Ru_31a_16/VAC LS Ru_31a_16_VAC_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1771.456864; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_17//b3lyp_molsimps/Ru_31a_17 OH//b3lyp_molsimps/Ru_31a_17/OH LS Ru_31a_17_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1693.6555847; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_oct_desorbed_2_ Ni_pbp_2_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1860.7191239; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_26//b3lyp_molsimps/Ni_3a1_26 OOH//b3lyp_molsimps/Ni_3a1_26/OOH LS Ni_3a1_26_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1764.5300602; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_25//b3lyp_molsimps/Ni_3a1_25 VAC//b3lyp_molsimps/Ni_3a1_25/VAC HS Ni_3a1_25_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1629.6114323; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_26//b3lyp_molsimps/Ni_3a1_26 OH//b3lyp_molsimps/Ni_3a1_26/OH LS Ni_3a1_26_OH_LSbb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1689.3872582; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_25//b3lyp_molsimps/Ni_3a1_25 OOH//b3lyp_molsimps/Ni_3a1_25/OOH LS Ni_3a1_25_OOH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1780.555455; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_25//b3lyp_molsimps/Ni_3a1_25 OH//b3lyp_molsimps/Ni_3a1_25/OH LS Ni_3a1_25_OH_LSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1705.3962169; Eh |
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