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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2021 | 1a-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 7-Sep-2022 | B2plus | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.765889819; Eh | |||
| 7-Sep-2022 | TS-AB | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -781.727000316; Eh | |||
| 7-Sep-2022 | Cplus | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.760431239; Eh | |||
| 7-Sep-2022 | TS-BC | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) | -781.756806074; Eh | |||
| 7-Sep-2022 | 1 | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.408844731; Eh | |||
| 7-Sep-2022 | B1plus | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.768820381; Eh | |||
| 7-Sep-2022 | Aplus | Kojasoy, Volga | Gaussian; 09; AM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) | -781.750637674; Eh |
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