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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_ OH//b3lyp_molsimps/Ru_41a_3_/OH LS Ru_41a_3_OH_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 | -1406.5118591; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_30//b3lyp_molsimps/Ru_3a1_30 VAC//b3lyp_molsimps/Ru_3a1_30/VAC LS Ru_3a1_30_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 | -1214.8709283; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_5_//b3lyp_molsimps/Ru_3a1_5_ OH//b3lyp_molsimps/Ru_3a1_5_/OH LS Ru_3a1_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 | -1562.3004265; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_4_//b3lyp_molsimps/Ru_oct_desorbed_4_ OOH//b3lyp_molsimps/Ru_oct_desorbed_4_/OOH LS Ru_oct_desorbed_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 | -1920.2411982; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_oct_desorbed_3_//b3lyp_molsimps/Ru_oct_desorbed_3_ OOH//b3lyp_molsimps/Ru_oct_desorbed_3_/OOH LS Ru_oct_desorbed_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 | -1782.6051084; Eh | |||
 | 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 |
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