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 | TS_m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1402.86187815; 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_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1312.94678600; Eh | ||||
28-Feb-2024 | TS_p_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1297.67341585; 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_p_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1290.69143179; Eh | ||||
28-Feb-2024 | TS2_sigma_bond_metathesis | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49095308; Eh | ||||
28-Feb-2024 | TS2_ox_addition | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49445343; Eh | ||||
28-Feb-2024 | SP_int2_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111194; Eh | ||||
28-Feb-2024 | SP_int1_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111925; Eh |
Results 21-30 of 185 (Search time: 0.0 seconds).
Discover
Subject
- 185 Arynes
- 185 C-H activation
- 185 Homogeneous catalysis
Method
- 184 RM06L