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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 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111925; Eh | ||||
28-Feb-2024 | SP_Benzyne | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -230.966982; Eh | ||||
28-Feb-2024 | SP_TS_p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1404.2988938; Eh | ||||
28-Feb-2024 | SP_TS_p_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1255.1089162; Eh | ||||
28-Feb-2024 | SP_TS_p_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1314.2831319; Eh | ||||
28-Feb-2024 | SP_TS_p_OH | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1274.9775484; Eh | ||||
28-Feb-2024 | TS_p_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1253.84955593; Eh | ||||
28-Feb-2024 | TS_p_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1312.95220396; Eh | ||||
28-Feb-2024 | TS_p_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1237.80837088; Eh | ||||
28-Feb-2024 | TS_p_OH | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1273.69038783; Eh |
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Subject
- 185 C-H activation
- 185 DFT
- 185 Homogeneous catalysis
Method
- 184 RM06L