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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_31a_2_//b3lyp_molsimps/Ni_31a_2_ OH//b3lyp_molsimps/Ni_31a_2_/OH LS Ni_31a_2_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 | -1807.3219935; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_35//b3lyp_molsimps/Mn_32a_35 OH//b3lyp_molsimps/Mn_32a_35/OH HS Mn_32a_35_OH_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 | -1331.6700012; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_34//b3lyp_molsimps/Mn_32a_34 VAC//b3lyp_molsimps/Mn_32a_34/VAC HS Mn_32a_34_VAC_HSbb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1314.8381147; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_23//b3lyp_molsimps/Mn_31a_23 OOH//b3lyp_molsimps/Mn_31a_23/OOH HS Mn_31a_23_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 | -1588.5271083; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_18//b3lyp_molsimps/Mn_31a_18 VAC//b3lyp_molsimps/Mn_31a_18/VAC HS Mn_31a_18_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 | -1474.2713291; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 OOH//b3lyp_molsimps/Mn_31a_15/OOH HS Mn_31a_15_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 | -1794.8595895; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Fe_oct_desorbed_2_ Fe_pbp_2_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 | -1814.8751832; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_2_//b3lyp_molsimps/Ni_31a_2_ OOH//b3lyp_molsimps/Ni_31a_2_/OOH LS Ni_31a_2_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 | -1882.4767046; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_30//b3lyp_molsimps/Ni_31a_30 OH//b3lyp_molsimps/Ni_31a_30/OH LS Ni_31a_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 | -1366.0919601; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_2_//b3lyp_molsimps/Ni_31a_2_ VAC//b3lyp_molsimps/Ni_31a_2_/VAC HS Ni_31a_2_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 | -1731.5490425; Eh |
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