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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Apr-2024 | SP_TS5_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1102.642223; Eh | ||||
28-Feb-2024 | Int7 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1296.69763757; Eh | ||||
28-Feb-2024 | Int9 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.65677313; Eh | ||||
28-Feb-2024 | Int8 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1525.65778886; Eh | ||||
28-Feb-2024 | Int6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1296.65589565; Eh | ||||
28-Feb-2024 | TS2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.77359278; Eh | ||||
28-Feb-2024 | Pd3OAc6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1753.90608194; Eh | ||||
28-Feb-2024 | Ketone_Product | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -770.175099309; Eh | ||||
28-Feb-2024 | Int3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1198.54951289; Eh | ||||
28-Feb-2024 | TS2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.52223612; Eh |
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- 470 Palladium
- 334 Olefination
- 185 Arynes
- 185 DFT
- 185 Homogeneous catalysis
- 175 Rhodium
- 138 C-C activation
- 83 Carbenes
- 79 Lactones
- 49 Catellani Reaction
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