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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/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 | ||||
22-Aug-2022 | /Me/singlet IM8_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2761.72040061; Eh | ||||
22-Aug-2022 | /Me/singlet IM2_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2553.06535222; Eh | ||||
22-Aug-2022 | /Me/singlet IM9_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2324.42271724; Eh | ||||
22-Aug-2022 | /Me/singlet IM1_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2781.76837338; Eh | ||||
22-Aug-2022 | /Me/singlet TS6_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2761.71045633; Eh | ||||
22-Aug-2022 | /Me/singlet TS2_singlet | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -2553.04178719; Eh |
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- 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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