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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2022 | /Me/singlet TS5_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2761.66322761; Eh | ||||
22-Aug-2022 | /Me/singlet TS3_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2761.64941113; Eh | ||||
22-Aug-2022 | /Me/singlet TS6_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2761.71045633; Eh | ||||
22-Aug-2022 | /Me/singlet TS2_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2553.04178719; Eh | ||||
9-Feb-2023 | /Hammett TS_NMe2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D,P) | -2039.23648441; Eh | ||||
9-Feb-2023 | /Hammett TS_NO2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D,P) | -2109.75345216; Eh | ||||
9-Feb-2023 | /Hammett TS_OMe | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D,P) | -2019.80223544; Eh | ||||
9-Feb-2023 | /Hammett TS_OiPr | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D,P) | -2137.70170770; Eh | ||||
9-Feb-2023 | /model TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1218.75865878; Eh | ||||
9-Feb-2023 | /model TSA | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RM062X | 6-31G(D,P) | -1218.73300619; Eh |
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- 109 C-H activation
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- 65 C-C activation
- 48 Cycloaddition
- 26 Carbenes
- 26 Lactones
- 23 barbaralone
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- 213 Gaussian