Browsing by Author Novotny, Jan
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Aug-2022 | 1a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 16-Aug-2022 | 3a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 16-Aug-2022 | 5a | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 16-Aug-2022 | 5b | Novotny, Jan | ADF; 2019 | Single point | PBE0 == Not Default == | TZ2P | - | |||
 | 6-Feb-2026 | AX1-Br_Orca_TDDFT | Novotny, Jan | Orca; 6.1.0; RELEASE | Single point | TDDFT | def2-TZVPP; CPCM(chloroform) | -5853.05009773130223; Eh | |||
 | 6-Feb-2026 | AX1_ADF_SOZORA_CAM-B3LYP_EPR | Novotny, Jan | AMS; 2024.102; r122055 | Single point | B3LYP | TZ2P | -213.221984; eV | |||
 | 6-Feb-2026 | AX1_ADF_SOZORA_EPR | Novotny, Jan | AMS; 2024.102; r122055 | Single point | PBE0 == Not Default == | TZ2P | -228.388711; eV | |||
 | 6-Feb-2026 | AX1_ADF_SOZORA_orca_geom_EPR | Novotny, Jan | AMS; 2024.102; r122055 | Single point | PBE0 == Not Default == | TZ2P | -228.379244; eV | |||
 | 6-Feb-2026 | AX1_ADF_SOZORA_QZ4PJ_EPR | Novotny, Jan | AMS; 2024.102; r122055 | Single point | PBE0 == Not Default == | QZ4P-J | -236.690254; eV | |||
 | 6-Feb-2026 | AX1_ADF_SOZORA_Xraygeom_EPR | Novotny, Jan | AMS; 2024.102; r122055 | Single point | PBE0 == Not Default == | TZ2P | -228.287301; eV | |||
 | 6-Feb-2026 | AX1_ADF_ZORAopt | Novotny, Jan | AMS; 2024.102; r122055 | Single point | PBE0 == Not Default == | TZ2P | -214.724690; eV | |||
 | 6-Feb-2026 | AX1_Orca_ROKS | Novotny, Jan | Orca; 6.1.0; RELEASE | Single point | DFT | def2-TZVPP; CPCM(chloroform) | -1625.44973630315258; Eh | |||
 | 6-Feb-2026 | AX1_Orca_TDDFT | Novotny, Jan | Orca; 6.1.0; RELEASE | Single point | TDDFT | def2-TZVPP; CPCM(chloroform) | -1625.45164484976499; Eh | |||
 | 6-Feb-2026 | AX1_Orca_UKSopt | Novotny, Jan | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP; CPCM(chloroform) | -1625.31944303221553; Eh | |||
 | 6-Feb-2026 | AX2_ADF_SOZORA_EPR | Novotny, Jan | AMS; 2024.102; r122055 | Single point | PBE0 == Not Default == | TZ2P | -671.001188; eV | |||
 | 6-Feb-2026 | AX2_Orca_TDDFT | Novotny, Jan | Orca; 6.1.0; RELEASE | Single point | TDDFT | def2-TZVPP; CPCM(chloroform) | -3431.36431544489551; Eh | |||
 | 21-Feb-2024 | BH2_NBO | Novotny, Jan | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBE1PBE | DEF2TZVPP | -1441.5904356; Eh | |||
 | 21-Feb-2024 | BH2_opt_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1441.58907063; Eh | |||
 | 21-Feb-2024 | BH2_opt_U | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1441.59141165; Eh | |||
 | 21-Feb-2024 | CH3_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1455.46550587; Eh |