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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_20//b3lyp_molsimps/Ru_3a1_20 VAC//b3lyp_molsimps/Ru_3a1_20/VAC LS Ru_3a1_20_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 | -1597.1556988; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_20//b3lyp_molsimps/Ru_3a1_20 OH//b3lyp_molsimps/Ru_3a1_20/OH LS Ru_3a1_20_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 | -1672.9831366; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_16//b3lyp_molsimps/Ru_3a1_16 VAC//b3lyp_molsimps/Ru_3a1_16/VAC LS Ru_3a1_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 | -1771.4563596; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_32//b3lyp_molsimps/Ru_32a_32 OOH//b3lyp_molsimps/Ru_32a_32/OOH LS Ru_32a_32_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 | -1532.6466124; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_32//b3lyp_molsimps/Ru_32a_32 OH//b3lyp_molsimps/Ru_32a_32/OH LS Ru_32a_32_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 | -1457.5054238; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_7_//b3lyp_molsimps/Ru_31a_7_ VAC//b3lyp_molsimps/Ru_31a_7_/VAC LS Ru_31a_7_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 | -1690.0895605; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_7_//b3lyp_molsimps/Ru_31a_7_ OOH//b3lyp_molsimps/Ru_31a_7_/OOH LS Ru_31a_7_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 | -1841.0684142; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_7_//b3lyp_molsimps/Ru_31a_7_ OH//b3lyp_molsimps/Ru_31a_7_/OH LS Ru_31a_7_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 | -1765.9268262; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_5_//b3lyp_molsimps/Ru_31a_5_ OOH//b3lyp_molsimps/Ru_31a_5_/OOH LS Ru_31a_5_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 | -1637.4328793; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_6_//b3lyp_molsimps/Ru_31a_6_ OH//b3lyp_molsimps/Ru_31a_6_/OH LS Ru_31a_6_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 | -1408.6503695; Eh |
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