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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_int1_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111925; Eh | |||
 | 28-Feb-2024 | SP_Int1_B | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1074486; Eh | |||
 | 28-Feb-2024 | SP_int1_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.09855; Eh | |||
 | 28-Feb-2024 | SP_TS2_B | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.0773912; Eh | |||
 | 28-Feb-2024 | SP_TS2_AA | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.0727149; Eh | |||
 | 28-Feb-2024 | SP_TS2_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.085532; Eh | |||
 | 7-Apr-2024 | SP_TS5_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1102.642223; Eh | |||
 | 28-Feb-2024 | SP_substrate_6-membered-ring | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -515.5513486; Eh | |||
 | 28-Feb-2024 | SP_Int12 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.1928677; Eh | |||
 | 28-Feb-2024 | SP_Int13 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.2026345; Eh |
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- 90 Arynes
- 90 C-H activation
- 90 DFT
- 90 Homogeneous catalysis