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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_3a1_14//b3lyp_molsimps/Ru_3a1_14 OH//b3lyp_molsimps/Ru_3a1_14/OH LS Ru_3a1_14_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 | -1863.3080886; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_10//b3lyp_molsimps/Ru_3a1_10 VAC//b3lyp_molsimps/Ru_3a1_10/VAC LS Ru_3a1_10_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 | -1658.0620678; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_6_//b3lyp_molsimps/Ru_31a_6_ OOH//b3lyp_molsimps/Ru_31a_6_/OOH LS Ru_31a_6_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 | -1483.7875792; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_6_//b3lyp_molsimps/Ru_31a_6_ VAC//b3lyp_molsimps/Ru_31a_6_/VAC LS Ru_31a_6_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 | -1332.825262; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_30//b3lyp_molsimps/Ru_31a_30 OOH//b3lyp_molsimps/Ru_31a_30/OOH LS Ru_31a_30_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 | -1365.8416346; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_29//b3lyp_molsimps/Ru_31a_29 OOH//b3lyp_molsimps/Ru_31a_29/OOH LS Ru_31a_29_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 | -1519.4901661; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_29//b3lyp_molsimps/Ru_31a_29 OH//b3lyp_molsimps/Ru_31a_29/OH LS Ru_31a_29_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 | -1444.350961; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_29//b3lyp_molsimps/Ru_31a_29 VAC//b3lyp_molsimps/Ru_31a_29/VAC LS Ru_31a_29_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 | -1368.5134624; Eh | |||
 | 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_18//b3lyp_molsimps/Ru_31a_18 OOH//b3lyp_molsimps/Ru_31a_18/OOH LS Ru_31a_18_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 | -1615.1481398; Eh |
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