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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_41a_3_//b3lyp_molsimps/Ru_41a_3_ VAC//b3lyp_molsimps/Ru_41a_3_/VAC LS Ru_41a_3_VAC_LS-cartesianb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1330.6784456; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_41a_2_//b3lyp_molsimps/Ru_41a_2_ OOH//b3lyp_molsimps/Ru_41a_2_/OOH LS Ru_41a_2_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 | -1635.2984231; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_9_//b3lyp_molsimps/Ru_3a1_9_ OH//b3lyp_molsimps/Ru_3a1_9_/OH LS Ru_3a1_9_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 | -1596.2725477; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_4_//b3lyp_molsimps/Ru_3a1_4_ OOH//b3lyp_molsimps/Ru_3a1_4_/OOH LS Ru_3a1_4_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 | -1791.084214; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_30//b3lyp_molsimps/Ru_3a1_30 OOH//b3lyp_molsimps/Ru_3a1_30/OOH LS Ru_3a1_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 | -1365.8471335; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_30//b3lyp_molsimps/Ru_3a1_30 OH//b3lyp_molsimps/Ru_3a1_30/OH LS Ru_3a1_30_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 | -1290.7098396; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_23//b3lyp_molsimps/Ru_3a1_23 VAC//b3lyp_molsimps/Ru_3a1_23/VAC LS Ru_3a1_23_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 | -1427.4981776; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_23//b3lyp_molsimps/Ru_3a1_23 OOH//b3lyp_molsimps/Ru_3a1_23/OOH LS Ru_3a1_23_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 | -1578.4680284; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_19//b3lyp_molsimps/Ru_3a1_19 OH//b3lyp_molsimps/Ru_3a1_19/OH LS Ru_3a1_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 | -1688.9938702; 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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