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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_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 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_14//b3lyp_molsimps/Ru_31a_14 OOH//b3lyp_molsimps/Ru_31a_14/OOH LS Ru_31a_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 | -1938.4493795; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_14//b3lyp_molsimps/Ru_31a_14 VAC//b3lyp_molsimps/Ru_31a_14/VAC LS Ru_31a_14_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 | -1787.469052; 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_31a_11//b3lyp_molsimps/Ru_31a_11 VAC//b3lyp_molsimps/Ru_31a_11/VAC LS Ru_31a_11_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 | -1504.4177443; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_11//b3lyp_molsimps/Ru_31a_11 OOH//b3lyp_molsimps/Ru_31a_11/OOH LS Ru_31a_11_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 | -1655.403462; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_11//b3lyp_molsimps/Ru_31a_11 OH//b3lyp_molsimps/Ru_31a_11/OH LS Ru_31a_11_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 | -1580.2624448; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_10//b3lyp_molsimps/Ru_31a_10 OOH//b3lyp_molsimps/Ru_31a_10/OOH LS Ru_31a_10_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 | -1809.0477442; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_10//b3lyp_molsimps/Ru_31a_10 OH//b3lyp_molsimps/Ru_31a_10/OH LS Ru_31a_10_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 | -1733.9084081; Eh |
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