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 | Int1 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79953901; Eh | ||||
28-Feb-2024 | SP_Int10(1-C) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1298.0270536; Eh | ||||
28-Feb-2024 | SP_Int11 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1298.0151763; Eh | ||||
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_Int14 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.2100398; 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_Int1 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111925; Eh | ||||
28-Feb-2024 | SP_Benzyne | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -230.966982; Eh | ||||
28-Feb-2024 | SP_TS_p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1404.2988938; Eh |
Results 1481-1490 of 1523 (Search time: 0.001 seconds).
Discover
Subject
- 999 Density functional calculations
- 885 Water splitting
- 185 Arynes
- 185 C-H activation
- 185 DFT
- 185 Palladium
- 151 Amides
- 128 Iron
- 123 Molybdenum
- 120 Heterogeneous catalysis
- next >