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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_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_34//b3lyp_molsimps/Ni_32a_34 OH//b3lyp_molsimps/Ni_32a_34/OH LS Ni_32a_34_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 | -1455.9451439; 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 | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_30//b3lyp_molsimps/Ni_31a_30 VAC//b3lyp_molsimps/Ni_31a_30/VAC HS Ni_31a_30_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 | -1290.3102827; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_4_//b3lyp_molsimps/Ni_31a_4_ OOH//b3lyp_molsimps/Ni_31a_4_/OOH LS Ni_31a_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 | -1866.4678438; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_31//b3lyp_molsimps/Ni_32a_31 OH//b3lyp_molsimps/Ni_32a_31/OH LS Ni_32a_31_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 | -1514.913871; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_4_//b3lyp_molsimps/Ni_31a_4_ OH//b3lyp_molsimps/Ni_31a_4_/OH LS Ni_31a_4_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 | -1791.3154551; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_4_//b3lyp_molsimps/Ni_31a_4_ VAC//b3lyp_molsimps/Ni_31a_4_/VAC HS Ni_31a_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 | -1715.5401925; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_30//b3lyp_molsimps/Ni_31a_30 OOH//b3lyp_molsimps/Ni_31a_30/OOH LS Ni_31a_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 | -1441.2349384; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_28//b3lyp_molsimps/Ni_31a_28 VAC//b3lyp_molsimps/Ni_31a_28/VAC HS Ni_31a_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 | -1597.60047; Eh |
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