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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | TS2_sigma_bond_metathesis | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49095308; Eh | ||||
28-Feb-2024 | Int9-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1137.96793684; Eh | ||||
28-Feb-2024 | TS2_ox_addition | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49445343; Eh | ||||
28-Feb-2024 | TS-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1137.94209932; Eh | ||||
28-Feb-2024 | Int9-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1333.15208719; Eh | ||||
28-Feb-2024 | TS-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1333.11500618; Eh | ||||
7-Apr-2024 | SP_Int8_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1235.4656965; 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 | Int8_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1234.22739127; Eh | ||||
28-Feb-2024 | SP_Int4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.102982; Eh |
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- 184 Arynes
- 184 C-H activation
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