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 | SP_Int12 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.1928677; Eh | ||||
28-Feb-2024 | SP_Int13 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.2026345; Eh | ||||
28-Feb-2024 | SP_Methoxyamine | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -171.0634193; Eh | ||||
28-Feb-2024 | SP_AcCN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -132.7984258; Eh | ||||
28-Feb-2024 | SP_HOAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -229.1592819; Eh | ||||
28-Feb-2024 | SP_OAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -228.6726907; Eh | ||||
28-Feb-2024 | p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -914.521565751; Eh | ||||
28-Feb-2024 | p_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -765.501422133; Eh | ||||
28-Feb-2024 | p_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -802.352280462; Eh | ||||
28-Feb-2024 | p_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -824.607920858; Eh |
Results 451-460 of 470 (Search time: 0.002 seconds).
Discover
Subject
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis
Program name
- 470 Gaussian
Calculation type