Browsing by Subject Diastereoselectivity
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2022 | /C-C_bond_formation/opt C_E | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.22500784; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt C_Z | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.22832633; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt D_anti | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.23083852; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt D_syn | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.23866390; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt TS2_E | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.21215697; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt TS2_Z | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.21737123; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt/Single_Points C_E_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1512988; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt/Single_Points C_Z_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.148402; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt/Single_Points D_anti_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1566646; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt/Single_Points D_Z_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1609945; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt/Single_Points TS2_E_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1405763; Eh | |||
 | 4-Jan-2022 | /C-C_bond_formation/opt/Single_Points TS2_Z_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1421712; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Cdoubleprime_E | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.22949085; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Cdoubleprime_Z | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.22739773; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Cprime_E | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.22833149; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Cprime_Z | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.22629698; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt D_syn_to_Ddoubleprime_syn | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.21327311; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Ddoubleprime_anti | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.23440869; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Ddoubleprime_syn | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.23310469; Eh | |||
 | 4-Jan-2022 | /CH2OH_rotation_isomers/opt Dprime_anti | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.23440869; Eh |