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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | TS6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1525.64903168; Eh | |||
 | 28-Feb-2024 | TS5 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1296.69857219; Eh | |||
 | 28-Feb-2024 | Methoxyamine | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -170.865905270; Eh | |||
 | 28-Feb-2024 | Benzyne | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -230.721424499; Eh | |||
 | 28-Feb-2024 | SP_Int10(1-C) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1298.0270536; Eh | |||
 | 28-Feb-2024 | SP_Int11 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1298.0151763; Eh | |||
 | 28-Feb-2024 | SP_Int14 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1527.2100398; Eh | |||
 | 28-Feb-2024 | SP_Int2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111194; Eh | |||
 | 28-Feb-2024 | SP_Int1 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.1111925; Eh | |||
 | 28-Feb-2024 | SP_Benzyne | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -230.966982; Eh |
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- 470 Palladium
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- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis
- 175 Rhodium
- 138 C-C activation
- 83 Carbenes
- 79 Lactones
- 49 Catellani Reaction
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