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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 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 | TS1C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1894.65331028; Eh | ||||
2-Mar-2023 | PC3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1145.17943036; Eh | ||||
2-Mar-2023 | TS1C3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -1894.66862196; 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 | /substituent_effect cyclopropanol_CF3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVPP | -759.855712162; Eh |
Results 21-30 of 37 (Search time: 0.002 seconds).
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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