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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | Int13(1-D) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.65789724; Eh | |||
 | 28-Feb-2024 | SP_TS2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1296.0819592; 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 | Int1 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1294.79953901; Eh | |||
 | 28-Feb-2024 | Int12 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.64986435; Eh | |||
 | 28-Feb-2024 | SP_Pd3OAc6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1755.5506938; Eh | |||
 | 28-Feb-2024 | SP_TS2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1199.7241823; Eh | |||
 | 28-Feb-2024 | SP_TS3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1201.5884557; Eh | |||
 | 28-Feb-2024 | SP_TS4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1430.8476564; Eh |
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- 470 C-H activation
- 285 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis