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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 6-Dec-2023 | /SinglePoint TS1_Iso | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5012525; Eh | ||||
| 6-Dec-2023 | /SinglePoint Int1 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5488136; Eh | ||||
| 6-Dec-2023 | /SinglePoint TS4d_Iso | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5216889; Eh | ||||
| 6-Dec-2023 | /SinglePoint TS2_Iso | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5499468; Eh | ||||
| 6-Dec-2023 | /SinglePoint TS4_Iso | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5337194; Eh | ||||
| 6-Dec-2023 | /SinglePoint TS3_Iso | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5573985; Eh | ||||
| 6-Dec-2023 | /SinglePoint Int4 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5459355; Eh | ||||
| 6-Dec-2023 | /SinglePoint Int2 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.5584805; Eh | ||||
| 6-Dec-2023 | /SinglePoint Int3 | Sharma, Akhilesh Kumar | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1124.566819; Eh | ||||
| 8-Jan-2024 | TS4-5 | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | CC-PVTZ GEN | -2922.2473721; Eh |
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- 748 Reaction mechanisms
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- 294 Imine Condensation
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