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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 | IM2C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -5896.4196862; Eh | ||||
2-Mar-2023 | TS2C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -5896.38624344; 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 | TS3C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -6125.06389632; Eh | ||||
22-Apr-2023 | TS5C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -1814.91882312; Eh | ||||
2-Mar-2023 | IM4C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -2388.65672654; Eh | ||||
2-Mar-2023 | TS1C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -1894.61172746; Eh | ||||
22-Apr-2023 | IM5C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -1814.94858523; Eh |
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Subject
- 26 alkylation
- 26 C-C activation
- 26 C-H activation
- 26 Copper
- 26 isoquinolone
- 26 Ru
- 26 transition metal
Program name
- 34 Gaussian
Calculation type