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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | /substituent_effect cyclopropanol_diOMe | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -651.997600614; Eh | ||||
2-Mar-2023 | IM2C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -5896.4196862; Eh | ||||
2-Mar-2023 | TS4C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -2388.59706790; Eh | ||||
2-Mar-2023 | Cu2(OAc)4(MeOH)(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -4423.61759319; Eh | ||||
2-Mar-2023 | AcOH | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -228.662127995; Eh | ||||
2-Mar-2023 | /substituent_effect cyclopropanol_OMe | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -537.686543752; Eh | ||||
2-Mar-2023 | RhCl2(p-cym)(MeOH) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1519.09984549; Eh | ||||
2-Mar-2023 | isoquinolone | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -722.942111042; Eh | ||||
2-Mar-2023 | TS4C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -2388.61006106; Eh |
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- 37 C-C activation
- 37 Copper
- 37 isoquinolone
- 37 Ru
- 37 transition metal