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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 VAC//b3lyp_molsimps/Ru_31a_18/VAC LS Ru_31a_18_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 | -1464.1666195; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_19//b3lyp_molsimps/Ru_31a_19 OOH//b3lyp_molsimps/Ru_31a_19/OOH LS Ru_31a_19_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 | -1764.127963; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_19//b3lyp_molsimps/Ru_31a_19 OH//b3lyp_molsimps/Ru_31a_19/OH LS Ru_31a_19_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 | -1688.9889704; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_15//b3lyp_molsimps/Ru_31a_15 OOH//b3lyp_molsimps/Ru_31a_15/OOH LS Ru_31a_15_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 | -1784.8044622; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_15//b3lyp_molsimps/Ru_31a_15 VAC//b3lyp_molsimps/Ru_31a_15/VAC LS Ru_31a_15_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 | -1633.8244456; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_15//b3lyp_molsimps/Ru_31a_15 OH//b3lyp_molsimps/Ru_31a_15/OH LS Ru_31a_15_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 | -1709.6658893; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_1_//b3lyp_molsimps/Ru_3a1_1_ OOH//b3lyp_molsimps/Ru_3a1_1_/OOH LS Ru_3a1_1_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 | -1823.107878; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_1_//b3lyp_molsimps/Ru_3a1_1_ VAC//b3lyp_molsimps/Ru_3a1_1_/VAC LS Ru_3a1_1_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 | -1672.1470589; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_16//b3lyp_molsimps/Ru_3a1_16 OH//b3lyp_molsimps/Ru_3a1_16/OH LS Ru_3a1_16_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 | -1847.2966423; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_14//b3lyp_molsimps/Ru_3a1_14 OOH//b3lyp_molsimps/Ru_3a1_14/OOH LS Ru_3a1_14_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 | -1938.4511361; Eh |
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