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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 TS1_triplet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVP | -2781.76739489; Eh | ||||
22-Aug-2022 | /Me/singlet Catalyst_OAc2_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2228.00528253; Eh | ||||
22-Aug-2022 | /Me/singlet IM5_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2761.65490092; Eh | ||||
22-Aug-2022 | /Me/singlet IM6_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2761.69204280; Eh | ||||
22-Aug-2022 | /Me/singlet IM3_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2553.05009825; Eh | ||||
22-Aug-2022 | /Me/singlet IM4_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2324.34795450; 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 | ||||
22-Aug-2022 | /Me/singlet TS3_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2761.64941113; Eh | ||||
22-Aug-2022 | /Me/singlet product | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -553.821594303; Eh |
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- 49 Catellani Reaction
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