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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 15-Feb-2023 | Rh(oac)4C(COOMe)(IArPF6) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -3098.0920419; Eh | ||||
| 15-Feb-2023 | 2a_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2111.8991233; Eh | ||||
| 15-Feb-2023 | Rh(oac)4C(COOMe)(IAr+) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -2157.0115438; Eh | ||||
| 15-Feb-2023 | Rh(oac)4C(COOMe)(OCOMe) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -1630.2969485; Eh | ||||
| 15-Feb-2023 | 2a_A_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1170.8205377; Eh | ||||
| 15-Feb-2023 | Rh(oac)4C(COOMe)(Ph) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | GENECP | -1633.481741; Eh | ||||
| 15-Feb-2023 | E_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -2949.4770122; Eh | ||||
| 15-Feb-2023 | HPF₆_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -941.4433467; Eh | ||||
| 15-Feb-2023 | C_A | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -2843.56166361; Eh | ||||
| 15-Feb-2023 | TS2_A_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -3705.4033095; Eh |
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- 294 Imine Condensation
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