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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2023 | cyclopropanol | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -423.372792869; Eh | ||||
2-Mar-2023 | AcO- | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -228.191567222; Eh | ||||
2-Mar-2023 | MeOH | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -115.491200053; Eh | ||||
2-Mar-2023 | IM1C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1665.96963597; Eh | ||||
2-Mar-2023 | IM1C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1666.02623991; Eh | ||||
2-Mar-2023 | PC4 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1145.17702662; Eh | ||||
2-Mar-2023 | p-cym | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -388.754753376; Eh |
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- 20 alkylation
- 20 C-C activation
- 20 Copper
- 20 isoquinolone
- 20 Ru
- 20 transition metal
- 17 Catellani Reaction
- 17 Cobalt
- 17 Olefination