Search
Add filters:
Use filters to refine the search results.
Item hits:
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 | /substituent_effect TS3C4_diOMe(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6353.69699107; Eh | ||||
2-Mar-2023 | /substituent_effect TS3C4_CF3(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6461.5463435; Eh | ||||
2-Mar-2023 | IM3C4(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.0564171; Eh | ||||
2-Mar-2023 | TS2C3(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -5896.38674281; Eh | ||||
2-Mar-2023 | IM3C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.11192150; Eh | ||||
2-Mar-2023 | TS0(S) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | DEF2SVPP | -4731.4625081; Eh | ||||
2-Mar-2023 | TS3C4(T) | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVPP | -6125.06378338; Eh |
Results 31-40 of 46 (Search time: 0.001 seconds).
Discover
Subject
- 46 alkylation
- 46 C-C activation
- 46 C-H activation
- 46 isoquinolone
- 46 Ru
- 46 transition metal
Program name
- 46 Gaussian
Calculation type