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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Apr-2024 | TS2_CC | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.70790193; Eh | |||
 | 4-Mar-2024 | SP_p_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -810.2122829; Eh | |||
 | 28-Feb-2024 | Int7 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1296.69763757; Eh | |||
 | 28-Feb-2024 | Int9 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.65677313; Eh | |||
 | 28-Feb-2024 | Int8 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.65778886; Eh | |||
 | 28-Feb-2024 | Int6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1296.65589565; Eh | |||
 | 7-Apr-2024 | SP_Int8_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1235.4656965; Eh | |||
 | 28-Feb-2024 | TS2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.77359278; Eh | |||
 | 7-Apr-2024 | SP_Int10_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1102.642223; Eh | |||
 | 7-Apr-2024 | SP_TS5_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1102.642223; Eh |
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- 470 C-H activation
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis