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 | m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1169.64356953; Eh | |||
 | 28-Feb-2024 | m_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -3283.33485542; Eh | |||
 | 28-Feb-2024 | m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -802.353292792; Eh | |||
 | 28-Feb-2024 | m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -749.466190838; Eh | |||
 | 28-Feb-2024 | m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -809.330872855; Eh | |||
 | 28-Feb-2024 | SP_Substrate | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -710.9440471; Eh | |||
 | 28-Feb-2024 | TS_m_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1535.27394047; Eh | |||
 | 28-Feb-2024 | TS_m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1657.98320789; Eh | |||
 | 28-Feb-2024 | TS_m_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -3771.67459589; Eh | |||
 | 28-Feb-2024 | SP_m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1170.5537807; Eh |
Results 381-390 of 470 (Search time: 0.002 seconds).
Discover
Subject
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis
Program name
- 470 Gaussian
Calculation type