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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2025 | MECP-2a-OSS_mecpopt | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -654.17012026616783; Eh | |||
 | 1-Dec-2025 | 2av_Zwitterion | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.62667325092900; -764.69204051905763; Eh; Eh | |||
 | 1-Dec-2025 | IIIav_T1 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.57269229533983; -764.66482718380223; Eh; Eh | |||
 | 1-Dec-2025 | TS-Vav_T1_sp | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.65321608124873; Eh | |||
 | 1-Dec-2025 | TS-Vav_T1_irc | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.59439014257725; Eh | |||
 | 1-Dec-2025 | 3av_S0 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.63037885325730; -764.73491585821046; Eh; Eh | |||
 | 1-Dec-2025 | 2av_OSS_Conf2 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.63760712366218; -764.70245448010746; Eh; Eh | |||
 | 1-Dec-2025 | 2av_S0 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.67127695491070; -764.73556884515449; Eh; Eh | |||
 | 1-Dec-2025 | MECP-3av_sp | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point; Single point; Single point | DFT; DFT; DFT | def2-QZVPPD; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.66397899225876; -764.66388165621913; -764.66388173498990; Eh; Eh; Eh | |||
 | 1-Dec-2025 | IIIav_S0 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum; Single point | DFT; DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile); def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.70322209892765; -764.76794234847500; Eh; Eh |
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