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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_TS-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1139.070594; Eh | ||||
28-Feb-2024 | SP_Int9-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1334.4834297; Eh | ||||
28-Feb-2024 | SP_TS-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1334.4419831; Eh | ||||
28-Feb-2024 | SP_TS2_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.0504363; Eh |
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- 184 Arynes
- 184 C-H activation
- 184 DFT
- 184 Homogeneous catalysis
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- 184 Gaussian
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