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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_conf1_irc | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -654.15418360583885; Eh | |||
 | 1-Dec-2025 | MECP-3av_mecpopt | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.59537210386452; Eh | |||
 | 1-Dec-2025 | MECP-2a-OSS_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) | -654.20185463422331; -654.20156980720935; -654.20156986072936; Eh; Eh; Eh | |||
 | 1-Dec-2025 | MECP-2av-OSS_mecpopt | Hölter, Niklas | Orca; 6.0.1; RELEASE | Geometry optimization | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.63761481968857; Eh | |||
 | 1-Dec-2025 | TS_IIIav_neb_ts | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.61721454999326; Eh | |||
 | 1-Dec-2025 | IIav_T1 | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.70245894387824; Eh | |||
 | 1-Dec-2025 | TS-IVav_T1_neb_ts | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.58487518800791; Eh | |||
 | 1-Dec-2025 | TS-IVav_T1_sp | Hölter, Niklas | Orca; 6.0.1; RELEASE | Single point | DFT | def2-QZVPPD; DEF2/J; CPCM(Acetonitrile) | -764.65178244481945; Eh | |||
 | 1-Dec-2025 | MECP-3av_irc | Hölter, Niklas | Orca; 6.0.1; RELEASE | Broken symmetry | DFT | def2-TZVP; DEF2/J; CPCM(Acetonitrile) | -764.59916669682957; Eh | |||
 | 1-Dec-2025 | MECP-2av-OSS_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) | -764.69172994249084; -764.69133955981533; -764.69133964424122; Eh; Eh; Eh |
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