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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_13//b3lyp_molsimps/Ni_31a_13 VAC//b3lyp_molsimps/Ni_31a_13/VAC HS Ni_31a_13_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 | -1878.9121299; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Ni_31a_19//b3lyp_molsimps/Ni_31a_19 OH//b3lyp_molsimps/Ni_31a_19/OH LS Ni_31a_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 | -1764.3660181; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_oct_desorbed_5_//b3lyp_molsimps/Mn_oct_desorbed_5_ OOH//b3lyp_molsimps/Mn_oct_desorbed_5_/OOH HS Mn_oct_desorbed_5_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 | -1776.665735; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_oct_desorbed_5_//b3lyp_molsimps/Mn_oct_desorbed_5_ OH//b3lyp_molsimps/Mn_oct_desorbed_5_/OH HS Mn_oct_desorbed_5_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 | -1701.5318602; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_oct_desorbed_5_//b3lyp_molsimps/Mn_oct_desorbed_5_ VAC Mn_pbp_5_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 | -1625.7333532; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_3a1_26//b3lyp_molsimps/Mn_3a1_26 VAC//b3lyp_molsimps/Mn_3a1_26/VAC HS Mn_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 | -1548.2856069; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_3a1_26//b3lyp_molsimps/Mn_3a1_26 OH//b3lyp_molsimps/Mn_3a1_26/OH HS Mn_3a1_26_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 | -1624.0845887; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_35//b3lyp_molsimps/Mn_32a_35 OOH//b3lyp_molsimps/Mn_32a_35/OOH HS Mn_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 | -1406.8038406; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_34//b3lyp_molsimps/Mn_32a_34 OOH//b3lyp_molsimps/Mn_32a_34/OOH HS Mn_32a_34_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 | -1465.7682579; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_31//b3lyp_molsimps/Mn_32a_31 VAC//b3lyp_molsimps/Mn_32a_31/VAC HS Mn_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 | -1373.8009213; Eh |
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