Published April 29, 2026
| Version v1.0
Dataset
Open
TASFIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of TASFIF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(68.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:8c6fd95442e9538c4bc43b6ee96d5da5
|
68.4 MB | Download |
|
md5:fd4e7a7d6f73103dbc7d01fbc2ba2077
|
2.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201605101 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.641 |
| E(S2) SA-CASSCF / eV | 6.362 |
| E(T1) SA-CASSCF / eV | 3.725 |
| E(T2) SA-CASSCF / eV | 4.817 |
| f(S1) SA-CASSCF | 0.570255367 |
| f(S2) SA-CASSCF | 0.15095597 |
| E(S1) SC-NEVPT2 / eV | 4.066 |
| E(S2) SC-NEVPT2 / eV | 4.075 |
| E(T1) SC-NEVPT2 / eV | 3.168 |
| E(T2) SC-NEVPT2 / eV | 4.33 |
| f(S1) SC-NEVPT2 | 0.411951544 |
| f(S2) SC-NEVPT2 | 0.096477087 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TASFIF |
| SMILES | COc1cc(NC(=O)c2nccc3ccccc23)ccc1S(=O)(=O)c1ccc(C)cc1 |
| InChI | InChI=1S/C24H20N2O4S/c1-16-7-10-19(11-8-16)31(28,29)22-12-9-18(15-21(22)30-2)26-24(27)23-20-6-4-3-5-17(20)13-14-25-23/h3-15H,1-2H3,(H,26,27) |
| Molecular Formula | C24 H20 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TASFIF&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* |