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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 TS2b | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RM062X | 6-31G(D) | -1674.29807767; 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 | TS2_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -3360.94186292; 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 | ||||
22-Aug-2022 | /COOEt/triplet TS7_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13547367; Eh | ||||
22-Aug-2022 | /COOEt/singlet TS7_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13645060; Eh | ||||
22-Aug-2022 | /COOEt/triplet TS6_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.18176139; Eh | ||||
22-Aug-2022 | /COOEt/triplet TS5_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13915542; Eh |
Results 11-20 of 213 (Search time: 0.002 seconds).
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- 109 C-H activation
- 83 Rhodium
- 65 C-C activation
- 48 Cycloaddition
- 26 Carbenes
- 26 Lactones
- 23 barbaralone
- 23 Cobalt
- 23 polycyclic
- 23 rearrangement
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- 213 Gaussian