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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Mar-2023 | Cl- | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVPP | -460.037593670; 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 | ||||
2-Mar-2023 | IM4C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -2388.65123294; 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(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1894.65331028; Eh | ||||
2-Mar-2023 | TS1C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -1894.61172746; Eh | ||||
2-Mar-2023 | PC3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1145.17943036; Eh |
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- 92 Rhodium
- 46 alkylation
- 46 Copper
- 46 isoquinolone
- 46 Ru
- 46 transition metal