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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2023 | ts-45-IRC | Kiriakidi, Sofia | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1525.86093206; Eh | |||
 | 28-Feb-2024 | SP_p_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -825.499312; Eh | |||
| 28-Feb-2024 | Int9 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1429.41469209; Eh | |||
| 28-Feb-2024 | Int5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79901213; Eh | |||
| 28-Feb-2024 | SP_OAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -228.6726907; Eh | |||
| 28-Feb-2024 | TS_p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1402.86038985; Eh | |||
| 28-Feb-2024 | m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -914.522659192; Eh | |||
| 4-Mar-2024 | SP_m_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1048.0885986; Eh | |||
| 4-Mar-2024 | SP_p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1048.0881648; Eh | |||
| 4-Mar-2024 | SP_p_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -810.2122829; Eh |
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