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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2022 | /H 1b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D) | -1674.33287748; 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 | tBuCOOH | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -346.379730154; Eh | ||||
9-Nov-2022 | TS1_prime_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -3360.95067765; Eh | ||||
9-Nov-2022 | CoCpOAc_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1999.73115515; Eh | ||||
9-Nov-2022 | CoCpOAc_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1999.71577334; Eh | ||||
9-Nov-2022 | IM2_prime_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -3360.95177504; Eh | ||||
9-Nov-2022 | IM2_prime_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3360.94469822; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_CF3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6461.5463435; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_diOMe(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6353.6970191; Eh |
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Subject
- 147 barbaralone
- 147 polycyclic
- 147 rearrangement
- 147 shapeshift
- 120 C-H activation
- 69 C-C activation
- 55 Cycloaddition
- 52 Rhodium
- 44 Cobalt
- 37 alkylation
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