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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS1 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1341.72211732; Eh | ||||
15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS2 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1265.23915135; Eh | ||||
15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS3 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1265.26069254; Eh | ||||
15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS5 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1569.59773068; Eh | ||||
15-Jul-2022 | /Water/B3LYP-D3(BJ)_6311+G(d,p) TS4 | Soysal, Esra Nur | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RB3LYP | 6-311+G(D,P) | -1265.25437108; Eh |
Results 1-5 of 5 (Search time: 0.002 seconds).