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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_9_//b3lyp_molsimps/Ru_3a1_9_ OOH//b3lyp_molsimps/Ru_3a1_9_/OOH LS Ru_3a1_9_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 | -1671.4150224; 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 Ni_3a1_10//b3lyp_molsimps/Ni_3a1_10 OOH//b3lyp_molsimps/Ni_3a1_10/OOH LS Ni_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 | -1884.4461354; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_6_ Ru_pbp_6_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 | -1461.9951923; 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_3_ Ru_pbp_3_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 | -1631.6503831; 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_oct_desorbed_1_//b3lyp_molsimps/Ru_oct_desorbed_1_ OH//b3lyp_molsimps/Ru_oct_desorbed_1_/OH LS Ru_oct_desorbed_1_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 | -1877.1216832; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_41a_3_//b3lyp_molsimps/Ru_41a_3_ OOH//b3lyp_molsimps/Ru_41a_3_/OOH LS Ru_41a_3_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 | -1481.653127; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_41a_2_//b3lyp_molsimps/Ru_41a_2_ VAC//b3lyp_molsimps/Ru_41a_2_/VAC LS Ru_41a_2_VAC_LSbb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1484.3232877; Eh |
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