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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2022 | /COOEt/singlet TS6_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2989.18643322; Eh | ||||
22-Aug-2022 | /Me/triplet TS3_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2761.62704054; Eh | ||||
22-Aug-2022 | /Me/triplet TS2_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2553.03069617; Eh | ||||
22-Aug-2022 | /Me/triplet TS6_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2761.70539239; Eh | ||||
22-Aug-2022 | /Me/triplet TS4_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2761.64136001; Eh | ||||
22-Aug-2022 | /Me/triplet TS5_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2761.66099049; Eh | ||||
22-Aug-2022 | /Me/singlet TS1_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2781.76803194; Eh | ||||
22-Aug-2022 | /Me/triplet TS1_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2781.76739489; Eh | ||||
22-Aug-2022 | /Me/singlet TS4_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2761.64641243; Eh | ||||
22-Aug-2022 | /Me/singlet TS5_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2761.66322761; 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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