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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_31a_14//b3lyp_molsimps/Ru_31a_14 OH//b3lyp_molsimps/Ru_31a_14/OH LS Ru_31a_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 | -1863.3107028; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_31a_13//b3lyp_molsimps/Ru_31a_13 OH//b3lyp_molsimps/Ru_31a_13/OH LS Ru_31a_13_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 | -1879.3163991; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_30//b3lyp_molsimps/Ni_3a1_30 VAC//b3lyp_molsimps/Ni_3a1_30/VAC HS Ni_3a1_30_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 | -1290.3051095; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_2_//b3lyp_molsimps/Ni_3a1_2_ OOH//b3lyp_molsimps/Ni_3a1_2_/OOH LS Ni_3a1_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 | -1882.4742979; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_29//b3lyp_molsimps/Ni_3a1_29 VAC//b3lyp_molsimps/Ni_3a1_29/VAC HS Ni_3a1_29_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 | -1443.9498363; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_2_//b3lyp_molsimps/Ni_3a1_2_ OH//b3lyp_molsimps/Ni_3a1_2_/OH LS Ni_3a1_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 | -1807.3152503; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_2_//b3lyp_molsimps/Ni_3a1_2_ VAC//b3lyp_molsimps/Ni_3a1_2_/VAC HS Ni_3a1_2_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 | -1731.5450085; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_4_//b3lyp_molsimps/Ru_oct_desorbed_4_ OH//b3lyp_molsimps/Ru_oct_desorbed_4_/OH LS Ru_oct_desorbed_4_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 | -1845.1030607; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_1_ Ru_pbp_1_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 | -1801.306083; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_24//b3lyp_molsimps/Ru_3a1_24 VAC//b3lyp_molsimps/Ru_3a1_24/VAC LS Ru_3a1_24_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 | -1273.8535055; Eh |
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