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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | /C-H_activation Isomer_II+AcOH | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.55870257; Eh | ||||
24-Jul-2023 | /C-H_activation Isomer_IV+AcOH | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.56207419; Eh | ||||
24-Jul-2023 | /C-H_activation Isomer_I+AcOH | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.56986593; Eh | ||||
24-Jul-2023 | /C-H_activation Reactant | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.56310468; Eh | ||||
24-Jul-2023 | /Isomerisation Intermediate1 | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.38530383; Eh | ||||
6-Dec-2023 | /opt [Isomer_III+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.55077562; Eh | ||||
6-Dec-2023 | /opt [Isomer_IV+CH3CO2H]+ | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.56207419; Eh | ||||
6-Dec-2023 | /opt Isomer_III | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.41772922; Eh | ||||
6-Dec-2023 | /opt Isomer_IV | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.42076133; Eh | ||||
6-Dec-2023 | /opt Isomer_II | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.42216014; Eh |
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