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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_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_32a_35//b3lyp_molsimps/Mn_32a_35 VAC//b3lyp_molsimps/Mn_32a_35/VAC HS Mn_32a_35_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 | -1255.8725256; 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_32a_34//b3lyp_molsimps/Mn_32a_34 OH//b3lyp_molsimps/Mn_32a_34/OH HS Mn_32a_34_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 | -1390.6342815; Eh | |||
 | 25-Feb-2021 | //b3lyp_molsimps Mn_32a_31//b3lyp_molsimps/Mn_32a_31 OOH//b3lyp_molsimps/Mn_32a_31/OOH HS Mn_32a_31_OOH_HS-fromOHb3lyp | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UB3LYP | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1524.7313048; Eh | |||
 | 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 | |||
 | 14-Sep-2022 | /pre-catalysts cat-7 | Ortuño Maqueda, Manuel Angel | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | SDD 6-31+G(D,P) 6-31G(D,P) GEN | -1232.59667250; 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 |
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