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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_25//b3lyp_molsimps/Ni_3a1_25 OH//b3lyp_molsimps/Ni_3a1_25/OH LS Ni_3a1_25_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 | -1705.3962169; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_19//b3lyp_molsimps/Ni_3a1_19 OOH//b3lyp_molsimps/Ni_3a1_19/OOH LS Ni_3a1_19_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 | -1839.526695; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_19//b3lyp_molsimps/Ni_3a1_19 OH//b3lyp_molsimps/Ni_3a1_19/OH LS Ni_3a1_19_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 | -1764.3658988; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_3a1_16//b3lyp_molsimps/Ni_3a1_16 VAC//b3lyp_molsimps/Ni_3a1_16/VAC HS//b3lyp_molsimps/Ni_3a1_16/VAC/HS back Ni_3a1_16_VAC_HS-b_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 | -1846.8883792; Eh | |||
 | 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_16//b3lyp_molsimps/Ni_3a1_16 OOH//b3lyp_molsimps/Ni_3a1_16/OOH LS Ni_3a1_16_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 | -1997.8172827; 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_32a_35//b3lyp_molsimps/Ni_32a_35 OH//b3lyp_molsimps/Ni_32a_35/OH LS//b3lyp_molsimps/Ni_32a_35/OH/LS back Ni_32a_35_OH_LS-b_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 | -1396.9754522; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_32a_35//b3lyp_molsimps/Ni_32a_35 OOH//b3lyp_molsimps/Ni_32a_35/OOH HS Ni_32a_35_OOH_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 | -1472.1344716; 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 |
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