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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_1_//b3lyp_molsimps/Ru_31a_1_ VAC//b3lyp_molsimps/Ru_31a_1_/VAC LS Ru_31a_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 | -1672.1409532; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_17//b3lyp_molsimps/Ru_31a_17 VAC//b3lyp_molsimps/Ru_31a_17/VAC LS Ru_31a_17_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 | -1617.8116347; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_12//b3lyp_molsimps/Ru_31a_12 OOH//b3lyp_molsimps/Ru_31a_12/OOH LS Ru_31a_12_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 | -1501.7588047; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_12//b3lyp_molsimps/Ru_31a_12 OH//b3lyp_molsimps/Ru_31a_12/OH LS Ru_31a_12_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 | -1426.6183421; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_1_//b3lyp_molsimps/Ru_oct_desorbed_1_ OOH//b3lyp_molsimps/Ru_oct_desorbed_1_/OOH LS Ru_oct_desorbed_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 | -1952.2584242; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_9_//b3lyp_molsimps/Ru_3a1_9_ OOH//b3lyp_molsimps/Ru_3a1_9_/OOH LS Ru_3a1_9_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 | -1671.4150224; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_5_//b3lyp_molsimps/Ru_3a1_5_ OH//b3lyp_molsimps/Ru_3a1_5_/OH LS Ru_3a1_5_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 | -1562.3004265; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_19//b3lyp_molsimps/Ru_3a1_19 VAC//b3lyp_molsimps/Ru_3a1_19/VAC LS Ru_3a1_19_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 | -1613.1679143; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_19//b3lyp_molsimps/Ru_3a1_19 OOH//b3lyp_molsimps/Ru_3a1_19/OOH LS Ru_3a1_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 | -1764.1347376; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_1_//b3lyp_molsimps/Ru_3a1_1_ OH//b3lyp_molsimps/Ru_3a1_1_/OH LS Ru_3a1_1_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 | -1747.9669953; Eh |
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