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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_p_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -803.2184917; Eh | ||||
28-Feb-2024 | SP_m_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -825.4984925; Eh | ||||
28-Feb-2024 | SP_m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -750.2698718; Eh | ||||
28-Feb-2024 | SP_TS_m_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1536.8676855; Eh | ||||
28-Feb-2024 | SP_TS_m_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -3773.1879573; Eh | ||||
28-Feb-2024 | SP_TS_m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1659.3328747; Eh | ||||
28-Feb-2024 | SP_TS_m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1239.0502118; Eh | ||||
28-Feb-2024 | SP_TS_m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1298.9908915; Eh | ||||
28-Feb-2024 | SP_TS_m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1291.9981078; Eh | ||||
28-Feb-2024 | int1_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79953901; Eh |
Results 481-490 of 664 (Search time: 0.001 seconds).
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- 184 Arynes
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- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
- 91 Metathesis
- 91 Olefin metathesis
- 28 ferrocene
- 7 3+2 cycloaddition
- 7 Alkynes
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- 664 Gaussian
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- 2 TD-FC