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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
6-Dec-2023 | /opt Isomer_I | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.43446833; Eh | ||||
6-Dec-2023 | /opt Isomer_V | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.39245629; Eh | ||||
6-Dec-2023 | /Isomer_III_Conformers/Opt Isomer_III_c3 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.41729245; Eh | ||||
6-Dec-2023 | /Isomer_III_Conformers/Opt Isomer_III_c2 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.41820308; Eh | ||||
6-Dec-2023 | /Isomer_III_Conformers/Opt Isomer_III_c1 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1123.42002677; Eh |
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- 26 C-H activation
- 26 Palladium
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- 26 Gaussian