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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2025 | TS_IIIav_sp | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.68782169396491; Eh | |||
 | 1-Dec-2025 | TS-IVav_T1_irc | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.65309552396798; Eh | |||
 | 1-Dec-2025 | TS-3av_OSS_neb | Hölter, Niklas | Orca; 6.0.1; RELEASE | Broken symmetry | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.59711308443548; Eh | |||
 | 1-Dec-2025 | MECP-2av_mecpopt | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.50460031412604; Eh | |||
 | 1-Dec-2025 | MECP-2av_sp | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.62378066960480; Eh | |||
 | 1-Dec-2025 | TS-Vav_T1_neb_ts | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.58232854422420; Eh |
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