Published April 29, 2026
| Version v1.0
Dataset
Open
XESZOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of XESZOL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806045636 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.727 |
| E(S2) SA-CASSCF / eV | 7.755 |
| E(T1) SA-CASSCF / eV | 3.705 |
| E(T2) SA-CASSCF / eV | 4.679 |
| f(S1) SA-CASSCF | 0.007168359 |
| f(S2) SA-CASSCF | 0.02005237 |
| E(S1) SC-NEVPT2 / eV | 5.075 |
| E(S2) SC-NEVPT2 / eV | 7.472 |
| E(T1) SC-NEVPT2 / eV | 4.3 |
| E(T2) SC-NEVPT2 / eV | 4.612 |
| f(S1) SC-NEVPT2 | 0.007696061 |
| f(S2) SC-NEVPT2 | 0.019319184 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XESZOL |
| SMILES | Oc1ccc(Br)cc1CNH2+ CCC(=O)O- |
| InChI | InChI=1S/C10H12BrNO3/c11-8-1-2-9(13)7(5-8)6-12-4-3-10(14)15/h1-2,5,12-13H,3-4,6H2,(H,14,15) |
| Molecular Formula | C10 H12 Br1 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XESZOL&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* |