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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 Mn_32a_31//b3lyp_molsimps/Mn_32a_31 OH//b3lyp_molsimps/Mn_32a_31/OH HS Mn_32a_31_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 | -1449.5969333; Eh | |||
 | 14-Sep-2022 | /pre-catalysts cat-6 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.62837899; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_25//b3lyp_molsimps/Mn_31a_25 OH//b3lyp_molsimps/Mn_31a_25/OH HS Mn_31a_25_OH_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 | -1640.0909867; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_25//b3lyp_molsimps/Mn_31a_25 OOH//b3lyp_molsimps/Mn_31a_25/OOH HS Mn_31a_25_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 | -1715.2272484; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 OOH//b3lyp_molsimps/Mn_31a_24/OOH HS Mn_31a_24_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 | -1434.8829231; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_23//b3lyp_molsimps/Mn_31a_23 VAC//b3lyp_molsimps/Mn_31a_23/VAC HS Mn_31a_23_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 | -1437.5963412; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_24//b3lyp_molsimps/Mn_31a_24 OH//b3lyp_molsimps/Mn_31a_24/OH HS Mn_31a_24_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 | -1359.7484252; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_17//b3lyp_molsimps/Mn_31a_17 VAC//b3lyp_molsimps/Mn_31a_17/VAC HS//b3lyp_molsimps/Mn_31a_17/VAC/HS forw Mn_31a_17_VAC_HS-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 | -1627.9161351; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_31a_17//b3lyp_molsimps/Mn_31a_17 OH//b3lyp_molsimps/Mn_31a_17/OH HS Mn_31a_17_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 | -1703.7178222; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_3a1_20//b3lyp_molsimps/Mn_3a1_20 VAC//b3lyp_molsimps/Mn_3a1_20/VAC HS Mn_3a1_20_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 | -1607.2492696; Eh |
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