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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_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 | ||||
28-Feb-2024 | TS_p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -1402.86038985; Eh | ||||
28-Feb-2024 | SP_p_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -915.5191892; Eh | ||||
28-Feb-2024 | SP_m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -915.5204235; Eh | ||||
28-Feb-2024 | SP_m_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -766.3210216; Eh | ||||
28-Feb-2024 | SP_p_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -766.3218583; Eh |
Results 341-350 of 470 (Search time: 0.001 seconds).
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- 470 C-H activation
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis