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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2024 | TS2_AA | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.76168182; 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 | |||
 | 28-Feb-2024 | TS_p_NH2 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1253.84955593; Eh | |||
 | 28-Feb-2024 | TS_p_OMe | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1312.95220396; Eh | |||
 | 28-Feb-2024 | TS_p_Me | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1237.80837088; Eh | |||
 | 28-Feb-2024 | TS_p_F | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1297.67341585; Eh | |||
 | 7-Apr-2024 | TS2_CC | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1294.70790193; Eh | |||
 | 7-Apr-2024 | TS5_6-members | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1101.50446323; Eh | |||
 | 28-Feb-2024 | TS3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1200.39889345; Eh |
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- 38 Arynes
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- 38 Homogeneous catalysis
- 38 Palladium