Published April 29, 2026
| Version v1.0
Dataset
Open
FABTEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of FABTEI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.176 |
| E(S2) SA-CASSCF / eV | 6.935 |
| E(T1) SA-CASSCF / eV | 4.516 |
| E(T2) SA-CASSCF / eV | 4.88 |
| f(S1) SA-CASSCF | 0.000873681 |
| f(S2) SA-CASSCF | 0.176131738 |
| E(S1) SC-NEVPT2 / eV | 4.625 |
| E(S2) SC-NEVPT2 / eV | 5.902 |
| E(T1) SC-NEVPT2 / eV | 4.279 |
| E(T2) SC-NEVPT2 / eV | 4.326 |
| f(S1) SC-NEVPT2 | 0.00083498 |
| f(S2) SC-NEVPT2 | 0.117467042 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FABTEI |
| SMILES | Cc1ccc(cc1)C(n+ 1ccccc1)S(=O)(=O)O- |
| InChI | InChI=1S/C13H13NO3S/c1-11-5-7-12(8-6-11)13(18(15,16)17)14-9-3-2-4-10-14/h2-10,13H,1H3 |
| Molecular Formula | C13 H13 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FABTEI&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* |