Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 Dprime_syn | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.23191927; 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 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 Dprime_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 TS2prime_anti | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.21615799; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt TS2doubleprime_anti | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.20379120; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt TS2prime_syn | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.21293299; 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 TS2doubleprime_Z | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G(D) LANL2DZ GENECP | -3100.21508525; Eh |
Results 1-10 of 78 (Search time: 0.002 seconds).
Discover
Subject