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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2022 | /Me/triplet IM8_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2761.72289088; Eh | ||||
22-Aug-2022 | /Me/triplet IM7_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2761.67504749; Eh | ||||
22-Aug-2022 | /Me/triplet IM9_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2324.43376442; Eh | ||||
22-Aug-2022 | /Me/triplet TS2_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2553.03069617; Eh |
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- 334 C-H activation
- 285 Palladium
- 49 Catellani Reaction
- 49 Cobalt