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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Aug-2022 | TS3a | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -1673.06169497; Eh | ||||
9-Aug-2022 | TS3b | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -1673.06478481; Eh | ||||
9-Aug-2022 | TS2b | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -1096.68418788; Eh | ||||
9-Aug-2022 | TS2a | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) | -1096.66319993; Eh | ||||
9-Aug-2022 | TS1 | Sanjosé-Orduna, Jesus | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31+G(D,P) | -812.193317023; 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 | ||||
22-Aug-2022 | /COOEt/singlet TS5_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.13735151; Eh |
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- 153 Palladium
- 133 Olefination
- 83 Rhodium
- 65 C-C activation
- 38 Arynes
- 38 DFT
- 38 Homogeneous catalysis
- 26 Carbenes
- 26 Lactones
- 18 Catellani Reaction
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- 267 Gaussian