Published April 29, 2026
| Version v1.0
Dataset
Open
PUBZIV
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUBZIV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.8 MB)
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md5:a0bab9e132c1a9804a6ae2367e782474
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Additional details
Related works
- Is supplement to
- Journal article: 10.1248/cpb.45.957 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.209 |
| E(S2) SA-CASSCF / eV | 5.326 |
| E(T1) SA-CASSCF / eV | 2.644 |
| E(T2) SA-CASSCF / eV | 4.654 |
| f(S1) SA-CASSCF | 1.24386815 |
| f(S2) SA-CASSCF | 0.128431436 |
| E(S1) SC-NEVPT2 / eV | 3.583 |
| E(S2) SC-NEVPT2 / eV | 4.797 |
| E(T1) SC-NEVPT2 / eV | 2.616 |
| E(T2) SC-NEVPT2 / eV | 4.757 |
| f(S1) SC-NEVPT2 | 0.855498143 |
| f(S2) SC-NEVPT2 | 0.115666481 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUBZIV |
| SMILES | CCN(CC)C=CC=CC=NS(=O)(=O)C(F)(F)F |
| InChI | InChI=1S/C10H15F3N2O2S/c1-3-15(4-2)9-7-5-6-8-14-18(16,17)10(11,12)13/h5-9H,3-4H2,1-2H3 |
| Molecular Formula | C10 H15 F3 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUBZIV&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |