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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Cprime_E_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1513211; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Cprime_Z_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1498894; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points D_syn_to_Ddoubleprime_syn_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1374783; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Ddoubleprime_anti_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.150716; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Ddoubleprime_syn_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1601433; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Dprime_anti_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1582231; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Dprime_syn_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1579712; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Edoubleprime_syn_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3928.4623508; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Eprime_syn_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3928.4637693; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points F_doubleprime_anti_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3928.4531349; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points Fprime_anti_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3928.4571054; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points TS2doubleprime_anti_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.131367; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points TS2doubleprime_Z_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1444512; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points TS2prime_anti_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1422491; Eh | ||||
4-Jan-2022 | /CH2OH_rotation_isomers/opt/Single_Points TS2prime_syn_SP | Limburg, Bart | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ AUG-CC-PVTZ GENECP | -3101.1397395; Eh | ||||
26-Feb-2024 | ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -39.9517884004; Eh | ||||
26-Feb-2024 | ch3_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -39.9617739595; Eh | ||||
10-Feb-2020 | CH3_on_Au_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -134.90068167; eV | ||||
27-Apr-2020 | CH3_on_Au_of_AuIsland | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -555.61045202; eV | ||||
10-Feb-2020 | CH3_on_Au_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -158.04196389; eV |