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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | Int10(1-C) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1296.73697248; Eh | |||
 | 28-Feb-2024 | Int9 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1429.41469209; Eh | |||
 | 28-Feb-2024 | Int8 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1429.41450018; Eh | |||
 | 28-Feb-2024 | Int11 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1296.72490166; Eh | |||
 | 28-Feb-2024 | Int14 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.65713653; Eh | |||
 | 28-Feb-2024 | Int6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1200.40216494; Eh | |||
 | 28-Feb-2024 | Int12 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.64986435; Eh | |||
 | 28-Feb-2024 | p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1046.93379985; Eh | |||
 | 28-Feb-2024 | m_NO2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -914.522659192; Eh | |||
 | 28-Feb-2024 | m_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -765.500575122; Eh |
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- 56 Arynes
- 56 C-H activation
- 56 DFT
- 56 Homogeneous catalysis
- 56 Palladium
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- 56 Gaussian