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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | TS_m_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1237.80695049; Eh | |||
 | 28-Feb-2024 | TS_p_CN | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1290.69143179; Eh | |||
 | 28-Feb-2024 | TS2_sigma_bond_metathesis | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49095308; Eh | |||
 | 28-Feb-2024 | TS2_ox_addition | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1198.49445343; Eh | |||
 | 28-Feb-2024 | TS-RE_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1137.94209932; Eh | |||
 | 28-Feb-2024 | TS-RE | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1333.11500618; Eh | |||
 | 28-Feb-2024 | TS2_AA | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.76168182; Eh | |||
 | 28-Feb-2024 | TS2_A | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.77735789; Eh | |||
 | 28-Feb-2024 | TS2_B | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.76602441; Eh | |||
 | 28-Feb-2024 | TS2_C | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.74202605; Eh |
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- 50 Iron
- 46 Amides
- 38 Arynes
- 38 C-H activation
- 38 DFT
- 38 Palladium
- 36 Density functional calculations
- 28 Hydrogenation
- 22 Amides reduction
- 22 Gaussian09
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- 133 Gaussian