Published April 29, 2026
| Version v1.0
Dataset
Open
XENBIC
Description
Excited state energies, ORCA output file and optimised ground state geometry of XENBIC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806033563 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.984 |
| E(S2) SA-CASSCF / eV | 5.722 |
| E(T1) SA-CASSCF / eV | 3.211 |
| E(T2) SA-CASSCF / eV | 3.335 |
| f(S1) SA-CASSCF | 1.160658175 |
| f(S2) SA-CASSCF | 0.02984538 |
| E(S1) SC-NEVPT2 / eV | 3.385 |
| E(S2) SC-NEVPT2 / eV | 5.416 |
| E(T1) SC-NEVPT2 / eV | 2.76 |
| E(T2) SC-NEVPT2 / eV | 3.456 |
| f(S1) SC-NEVPT2 | 0.788169225 |
| f(S2) SC-NEVPT2 | 0.028247838 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XENBIC |
| SMILES | COc1ccc(OC)c(C=CC(=O)C2=C(Br)C=CS2)c1 |
| InChI | InChI=1S/C15H13BrO3S/c1-18-11-4-6-14(19-2)10(9-11)3-5-13(17)15-12(16)7-8-20-15/h3-9H,1-2H3 |
| Molecular Formula | C15 H13 Br1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XENBIC&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* |