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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Feb-2023 | /enamine TS1c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1885.68234827; Eh | ||||
9-Feb-2023 | /enamine TS2c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1885.67381259; Eh | ||||
9-Feb-2023 | /enamine TS2c_toluene_ | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1885.66743411; Eh | ||||
9-Feb-2023 | /enamine TS3c_toluene | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1885.67133388; Eh | ||||
9-Feb-2023 | /enamine TS3c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1885.67808734; Eh | ||||
9-Feb-2023 | /model TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1218.74359639; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.85158439; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_TS2_exo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.86740111; Eh | ||||
12-Aug-2023 | /3a_Me 3a_me_TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1593.89644731; Eh | ||||
12-Aug-2023 | /3b_tBu 3b_tbu_TS2_endo | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D) | -1711.73886707; Eh |
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- 168 Gaussian