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. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | Substrate_6-membered-ring | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -514.990230795; Eh | ||||
28-Feb-2024 | Substrate | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -710.181708586; Eh | ||||
28-Feb-2024 | TS3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1200.39889345; Eh | ||||
28-Feb-2024 | TS7 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1525.65211560; Eh | ||||
28-Feb-2024 | TS6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1525.64903168; Eh | ||||
28-Feb-2024 | TS5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1296.69857219; Eh | ||||
28-Feb-2024 | Methoxyamine | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -170.865905270; Eh | ||||
28-Feb-2024 | AcCN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -132.647080965; Eh | ||||
28-Feb-2024 | Benzyne | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -230.721424499; Eh | ||||
28-Feb-2024 | SP_substrate_6-membered-ring | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -515.5513486; Eh |
Results 1-10 of 185 (Search time: 0.001 seconds).
Discover
Subject
- 185 Arynes
- 185 C-H activation
- 185 Palladium
Program name
- 185 Gaussian
Calculation type
Method
- 184 RM06L