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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_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 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_3a1_20//b3lyp_molsimps/Mn_3a1_20 OH//b3lyp_molsimps/Mn_3a1_20/OH HS Mn_3a1_20_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 | -1683.0500915; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_5_//b3lyp_molsimps/Mn_31a_5_ OH//b3lyp_molsimps/Mn_31a_5_/OH HS Mn_31a_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 | -1572.355713; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_26//b3lyp_molsimps/Mn_31a_26 OOH//b3lyp_molsimps/Mn_31a_26/OOH HS Mn_31a_26_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 | -1699.2188532; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_25//b3lyp_molsimps/Mn_31a_25 VAC//b3lyp_molsimps/Mn_31a_25/VAC HS Mn_31a_25_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 | -1564.2938894; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 VAC//b3lyp_molsimps/Mn_31a_24/VAC HS Mn_31a_24_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 | -1283.9477585; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 VAC//b3lyp_molsimps/Mn_31a_15/VAC HS Mn_31a_15_VAC_HSbbb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1643.9248886; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_15//b3lyp_molsimps/Mn_31a_15 OH//b3lyp_molsimps/Mn_31a_15/OH HS Mn_31a_15_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 | -1719.7269804; Eh |
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