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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 14-Sep-2023 | /Scaling_factors C2H2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation | Nicolaou, Michael | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM06L | 6-311++G(2D,2P) | -77.3392805495; 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 | |||
![]() | 4-Mar-2024 | SP_m_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1048.0885986; Eh | |||
![]() | 4-Mar-2024 | SP_p_CF3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP | -1048.0881648; Eh | |||
![]() | 21-Apr-2024 | 3-CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2207.47683822; Eh | |||
![]() | 21-Apr-2024 | 2CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2094.22550385; Eh | |||
![]() | 21-Apr-2024 | 3 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2094.24557012; Eh |
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- 184 Arynes
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- 184 DFT
- 184 Homogeneous catalysis
- 184 Palladium
- 91 Metathesis
- 91 Olefin metathesis
- 28 ferrocene
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- 7 Alkynes
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- 664 Gaussian
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- 2 TD-FC