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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_28//b3lyp_molsimps/Ni_3a1_28 VAC//b3lyp_molsimps/Ni_3a1_28/VAC HS Ni_3a1_28_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 | -1597.5948037; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_29//b3lyp_molsimps/Ni_3a1_29 OOH//b3lyp_molsimps/Ni_3a1_29/OOH LS Ni_3a1_29_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 | -1594.8768777; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_28//b3lyp_molsimps/Ni_3a1_28 OH//b3lyp_molsimps/Ni_3a1_28/OH LS Ni_3a1_28_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 | -1673.3806226; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_29//b3lyp_molsimps/Ni_3a1_29 OH//b3lyp_molsimps/Ni_3a1_29/OH LS Ni_3a1_29_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 | -1519.7352709; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_25//b3lyp_molsimps/Ni_3a1_25 OOH//b3lyp_molsimps/Ni_3a1_25/OOH LS Ni_3a1_25_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 | -1780.555455; 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_16//b3lyp_molsimps/Ni_3a1_16 OH//b3lyp_molsimps/Ni_3a1_16/OH LS Ni_3a1_16_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 | -1922.680913; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_35//b3lyp_molsimps/Ni_32a_35 VAC//b3lyp_molsimps/Ni_32a_35/VAC HS Ni_32a_35_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 | -1321.1933992; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_31//b3lyp_molsimps/Ni_32a_31 OOH//b3lyp_molsimps/Ni_32a_31/OOH HS//b3lyp_molsimps/Ni_32a_31/OOH/HS forw Ni_32a_31_OOH_HSb-f_3e-1b3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1590.0678346; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_31//b3lyp_molsimps/Ni_32a_31 VAC//b3lyp_molsimps/Ni_32a_31/VAC HS Ni_32a_31_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 | -1439.1346313; Eh |
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