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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/triplet IM8_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2989.19804372; Eh | ||||
22-Aug-2022 | /COOEt/singlet IM9_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2551.90746046; Eh | ||||
22-Aug-2022 | /COOEt/triplet IM9_COOEt_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2551.91474297; 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 minorproduct_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1218.61658440; Eh | ||||
22-Aug-2022 | /COOEt/singlet IM10_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2989.25118067; Eh | ||||
22-Aug-2022 | /COOEt/singlet product_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -781.301493335; Eh |
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Subject
- 470 Palladium
- 334 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis
- 175 Rhodium
- 138 C-C activation
- 83 Carbenes
- 79 Lactones
- 49 Catellani Reaction
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- 754 Gaussian
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