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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_OH | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -786.1934233; Eh | ||||
28-Feb-2024 | SP_p_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -750.2701666; 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_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1298.9936385; Eh | ||||
28-Feb-2024 | SP_TS_p_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1291.9970542; 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 | SP_TS_p_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1239.0515898; Eh | ||||
28-Feb-2024 | SP_int2_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111194; Eh |
Results 61-70 of 90 (Search time: 0.002 seconds).
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- 90 C-H activation
- 90 DFT
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- 90 Gaussian