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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | p_OH | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -785.345607004; Eh | |||
 | 28-Feb-2024 | p_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -749.466425728; Eh | |||
 | 28-Feb-2024 | p_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -809.331500034; Eh | |||
 | 28-Feb-2024 | SP_TS_p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1536.8668905; Eh | |||
 | 28-Feb-2024 | SP_TS_p_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -3773.1890314; Eh | |||
 | 28-Feb-2024 | SP_TS_p_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1659.3341208; Eh | |||
 | 28-Feb-2024 | SP_TS_m_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1255.1009226; Eh | |||
 | 28-Feb-2024 | SP_TS_m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1404.2988938; Eh | |||
 | 28-Feb-2024 | SP_TS_m_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1314.2777332; Eh | |||
 | 28-Feb-2024 | TS2_sigma_bond_metathesis | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49095308; Eh |
Results 461-470 of 470 (Search time: 0.002 seconds).
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Subject
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis
Program name
- 470 Gaussian
Calculation type