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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Apr-2024 | 2 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1980.98900423; Eh | |||
| 21-Apr-2024 | 5 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1980.96508875; Eh | |||
 | 28-Feb-2024 | Int5(1-A) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1198.54634109; Eh | |||
 | 28-Feb-2024 | Int7(1-B) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1200.45354389; Eh | |||
 | 28-Feb-2024 | Int10(1-C) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1296.73697248; Eh | |||
 | 28-Feb-2024 | Int4 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1198.54861297; 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 | Int6 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP | -1200.40216494; Eh | |||
 | 28-Feb-2024 | SP_Int5(1-A) | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1199.7482702; Eh |
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- 184 Arynes
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- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
- 91 Metathesis
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Method
- 2 TD-FC