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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 Ni_3a1_17//b3lyp_molsimps/Ni_3a1_17 OOH//b3lyp_molsimps/Ni_3a1_17/OOH LS Ni_3a1_17_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 | -1844.185104; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_17//b3lyp_molsimps/Ni_3a1_17 VAC//b3lyp_molsimps/Ni_3a1_17/VAC HS Ni_3a1_17_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 | -1693.2431004; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_17//b3lyp_molsimps/Ni_3a1_17 OH//b3lyp_molsimps/Ni_3a1_17/OH LS Ni_3a1_17_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 | -1769.0378164; 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_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_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_3a1_9_//b3lyp_molsimps/Ru_3a1_9_ VAC//b3lyp_molsimps/Ru_3a1_9_/VAC LS Ru_3a1_9_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 | -1520.4310909; 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_26//b3lyp_molsimps/Ru_3a1_26 VAC//b3lyp_molsimps/Ru_3a1_26/VAC LS Ru_3a1_26_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 | -1538.1735247; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ru_3a1_26//b3lyp_molsimps/Ru_3a1_26 OOH//b3lyp_molsimps/Ru_3a1_26/OOH LS Ru_3a1_26_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 | -1689.1468925; Eh |
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