Published April 29, 2026
| Version v1.0
Dataset
Open
SEPHIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEPHIF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/hlca.200690178 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.52 |
| E(S2) SA-CASSCF / eV | 5.647 |
| E(T1) SA-CASSCF / eV | 3.945 |
| E(T2) SA-CASSCF / eV | 4.251 |
| f(S1) SA-CASSCF | 3.78e-05 |
| f(S2) SA-CASSCF | 0.052301214 |
| E(S1) SC-NEVPT2 / eV | 4.203 |
| E(S2) SC-NEVPT2 / eV | 5.339 |
| E(T1) SC-NEVPT2 / eV | 3.893 |
| E(T2) SC-NEVPT2 / eV | 4.34 |
| f(S1) SC-NEVPT2 | 3.51e-05 |
| f(S2) SC-NEVPT2 | 0.049447629 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEPHIF |
| SMILES | CC(C)(NC(=O)c1ccccc1)C(=S)N1CCCC1C(=O)OCC(=O)c1ccccc1 |
| InChI | InChI=1S/C24H26N2O4S/c1-24(2,25-21(28)18-12-7-4-8-13-18)23(31)26-15-9-14-19(26)22(29)30-16-20(27)17-10-5-3-6-11-17/h3-8,10-13,19H,9,14-16H2,1-2H3,(H,25,28) |
| Molecular Formula | C24 H26 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEPHIF&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* |