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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2022 | /enamine/toluene TS3c_toluene | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM062X | 6-31G(D) | -1885.61574828; Eh | ||||
9-Nov-2022 | /enamine/DCM 1c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1885.64839777; Eh | ||||
9-Nov-2022 | /enamine/toluene TS2c_toluene | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM062X | 6-31G(D) | -1885.61158314; Eh | ||||
9-Nov-2022 | /enamine/toluene TS1c_toluene | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM062X | 6-31G(D) | -1885.62032664; Eh | ||||
9-Nov-2022 | /enamine/DCM TS2c_concerted_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RM062X | 6-31G(D) | -1885.60307781; Eh | ||||
9-Nov-2022 | /enamine/DCM INT1c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1885.62949465; Eh | ||||
9-Nov-2022 | /enamine/DCM TS3c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.62267401; Eh | ||||
9-Nov-2022 | /enamine/DCM TS1c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1885.62686009; Eh | ||||
9-Nov-2022 | /enamine/DCM 3c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1885.67551994; Eh | ||||
9-Nov-2022 | /enamine/DCM INT2c_DCM | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1885.62573187; Eh |
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