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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-May-2022 | TS7 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2TZVP | -2714.83191894; Eh | ||||
31-May-2022 | TS6 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2TZVP | -1975.47515061; Eh | ||||
31-May-2022 | TS8 | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2TZVP | -1975.44765237; Eh | ||||
9-Nov-2022 | TS1_prime_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -3360.93918104; Eh | ||||
9-Nov-2022 | TS2_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -3360.92384666; Eh | ||||
9-Nov-2022 | TS3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1666.16826046; Eh | ||||
9-Nov-2022 | TS1_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -3360.94317637; Eh | ||||
1-Jun-2022 | TS5_corr | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2TZVP | -3216.50304334; Eh | ||||
1-Jun-2022 | TS3_corr | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2TZVP | -1737.80305499; Eh | ||||
1-Jun-2022 | TS2_corr | Prasad, Supreeth | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | DEF2TZVP | -1737.80216458; Eh |
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