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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_4_//b3lyp_molsimps/Ni_3a1_4_ VAC//b3lyp_molsimps/Ni_3a1_4_/VAC HS Ni_3a1_4_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 | -1715.5354245; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_30//b3lyp_molsimps/Ni_3a1_30 OOH//b3lyp_molsimps/Ni_3a1_30/OOH LS Ni_3a1_30_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 | -1441.2360129; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_30//b3lyp_molsimps/Ni_3a1_30 OH//b3lyp_molsimps/Ni_3a1_30/OH LS Ni_3a1_30_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 | -1366.0902714; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_25//b3lyp_molsimps/Ni_3a1_25 VAC//b3lyp_molsimps/Ni_3a1_25/VAC HS Ni_3a1_25_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 | -1629.6114323; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_26//b3lyp_molsimps/Ni_3a1_26 OOH//b3lyp_molsimps/Ni_3a1_26/OOH LS Ni_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 | -1764.5300602; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_26//b3lyp_molsimps/Ni_3a1_26 OH//b3lyp_molsimps/Ni_3a1_26/OH LS Ni_3a1_26_OH_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 | -1689.3872582; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_26//b3lyp_molsimps/Ni_3a1_26 VAC//b3lyp_molsimps/Ni_3a1_26/VAC HS Ni_3a1_26_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 | -1613.603772; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_24//b3lyp_molsimps/Ni_3a1_24 VAC//b3lyp_molsimps/Ni_3a1_24/VAC HS Ni_3a1_24_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 | -1349.2752933; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_24//b3lyp_molsimps/Ni_3a1_24 OOH//b3lyp_molsimps/Ni_3a1_24/OOH LS Ni_3a1_24_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 | -1500.2011636; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_24//b3lyp_molsimps/Ni_3a1_24 OH//b3lyp_molsimps/Ni_3a1_24/OH LS Ni_3a1_24_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 | -1425.0589221; Eh |
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