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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Aug-2020 | SiCo4-Eoh-b3lyp-ls-pcmbb-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | LANL2DZ 6-31G(D) 6-31G(D,P) GEN | -7653.97569402; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_6_//b3lyp_molsimps/Ru_oct_desorbed_6_ OH//b3lyp_molsimps/Ru_oct_desorbed_6_/OH LS Ru_oct_desorbed_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 | -1537.8122533; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_4_ Ru_pbp_4_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 | -1769.2846094; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_3_//b3lyp_molsimps/Ru_oct_desorbed_3_ OH//b3lyp_molsimps/Ru_oct_desorbed_3_/OH LS Ru_oct_desorbed_3_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 | -1707.4679672; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_2_//b3lyp_molsimps/Ru_oct_desorbed_2_ OH//b3lyp_molsimps/Ru_oct_desorbed_2_/OH LS Ru_oct_desorbed_2_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 | -1861.113346; Eh | |||
 | 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 |
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