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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 IM8_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2989.19472984; Eh | ||||
22-Aug-2022 | /COOEt/singlet IM7_COOEt_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2989.15253706; Eh | ||||
22-Aug-2022 | /Me/triplet Catalyst_OAc2_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2228.01478897; Eh | ||||
22-Aug-2022 | /Me/triplet IM2_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2553.07412538; Eh | ||||
22-Aug-2022 | /Me/triplet IM1_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2781.77941854; Eh | ||||
22-Aug-2022 | /Me/triplet IM4_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2324.35191923; 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 |
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- 49 Catellani Reaction
- 49 Cobalt