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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2024 | AcCN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -132.647080965; Eh | ||||
28-Feb-2024 | HOAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -228.899186437; Eh | ||||
28-Feb-2024 | OAc | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -228.401044681; Eh | ||||
28-Feb-2024 | m_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1046.93420410; Eh | ||||
28-Feb-2024 | m_Cl | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1169.64356953; Eh | ||||
28-Feb-2024 | m_Br | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -3283.33485542; Eh | ||||
28-Feb-2024 | m_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -802.353292792; Eh | ||||
28-Feb-2024 | m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -749.466190838; Eh | ||||
28-Feb-2024 | m_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -809.330872855; Eh | ||||
28-Feb-2024 | SP_Substrate | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -710.9440471; Eh |
Results 91-100 of 184 (Search time: 0.001 seconds).