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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_10//b3lyp_molsimps/Ru_3a1_10 OOH//b3lyp_molsimps/Ru_3a1_10/OOH LS Ru_3a1_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 | -1809.0463039; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_10//b3lyp_molsimps/Ru_3a1_10 OH//b3lyp_molsimps/Ru_3a1_10/OH LS Ru_3a1_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 | -1733.9080867; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_35//b3lyp_molsimps/Ru_32a_35 OOH//b3lyp_molsimps/Ru_32a_35/OOH LS Ru_32a_35_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 | -1396.727861; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_32a_35//b3lyp_molsimps/Ru_32a_35 VAC//b3lyp_molsimps/Ru_32a_35/VAC LS Ru_32a_35_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 | -1245.7572859; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_19//b3lyp_molsimps/Ru_31a_19 OOH//b3lyp_molsimps/Ru_31a_19/OOH LS Ru_31a_19_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 | -1764.127963; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_19//b3lyp_molsimps/Ru_31a_19 OH//b3lyp_molsimps/Ru_31a_19/OH LS Ru_31a_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 | -1688.9889704; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_oct_desorbed_5_//b3lyp_molsimps/Ni_oct_desorbed_5_ OOH//b3lyp_molsimps/Ni_oct_desorbed_5_/OOH LS Ni_oct_desorbed_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 | -1841.9982717; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_oct_desorbed_5_//b3lyp_molsimps/Ni_oct_desorbed_5_ OH//b3lyp_molsimps/Ni_oct_desorbed_5_/OH LS Ni_oct_desorbed_5_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 | -1766.8372059; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_oct_desorbed_5_ Ni_pbp_5_VAC_HSb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1691.065005; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_oct_desorbed_2_//b3lyp_molsimps/Ni_oct_desorbed_2_ OOH//b3lyp_molsimps/Ni_oct_desorbed_2_/OOH LS Ni_oct_desorbed_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 | -2011.630431; Eh |
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