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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/singlet IM6_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2761.69204280; Eh | ||||
22-Aug-2022 | /Me/singlet IM4_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2324.34795450; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_diOMe(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6353.6970191; Eh | ||||
2-Mar-2023 | IM2C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -5896.4196862; Eh |
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- 18 alkylation
- 18 C-C activation
- 18 Catellani Reaction
- 18 Cobalt
- 18 Copper
- 18 isoquinolone
- 18 Olefination
- 18 Ru
- 18 transition metal