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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | SP_Int4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.102982; Eh | ||||
28-Feb-2024 | SP_Int5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1076217; Eh | ||||
28-Feb-2024 | SP_Int7 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1297.9902609; Eh | ||||
28-Feb-2024 | SP_Int9 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.202243; Eh | ||||
28-Feb-2024 | SP_Int6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1297.9526115; Eh | ||||
28-Feb-2024 | SP_Int8 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.2020311; Eh | ||||
28-Feb-2024 | SP_TS2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.0819592; Eh | ||||
28-Feb-2024 | Int5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79901213; Eh | ||||
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 |
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- 470 C-H activation
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis