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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2023 | IM4C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -2388.65123294; Eh | ||||
22-Apr-2023 | TS6C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVPP | -2043.64656034; Eh | ||||
22-Apr-2023 | enone | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -422.180855408; 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 | /substituent_effect cyclopropanol_CF3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -759.855712162; 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 | AcO- | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -228.191567222; Eh | ||||
2-Mar-2023 | IM1C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1666.02623991; Eh | ||||
2-Mar-2023 | Cu2(OAc)2(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -3736.41500506; Eh | ||||
2-Mar-2023 | AcOH | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -228.662127995; Eh |
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- 20 alkylation
- 20 C-C activation
- 20 C-H activation
- 20 Copper
- 20 isoquinolone
- 20 Ru
- 20 transition metal
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- 25 Gaussian
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