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 | p_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1169.64365697; Eh | |||
 | 28-Feb-2024 | p_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -3283.33483870; Eh | |||
 | 28-Feb-2024 | m_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -824.607014722; Eh | |||
 | 28-Feb-2024 | TS_m_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1253.84086850; Eh | |||
 | 28-Feb-2024 | TS_m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1402.86187815; Eh | |||
 | 28-Feb-2024 | TS_p_OH | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1273.69038783; Eh | |||
 | 28-Feb-2024 | TS_m_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1312.94678600; Eh | |||
 | 28-Feb-2024 | TS_m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1290.69251235; Eh | |||
 | 28-Feb-2024 | TS_m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1237.80695049; Eh | |||
 | 28-Feb-2024 | TS_m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1297.67060376; Eh |
Results 21-30 of 184 (Search time: 0.001 seconds).
Discover
Subject
- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium