Published April 29, 2026
| Version v1.0
Dataset
Open
QUTCAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QUTCAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1139/v01-122 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.582 |
| E(S2) SA-CASSCF / eV | 4.245 |
| E(T1) SA-CASSCF / eV | 2.81 |
| E(T2) SA-CASSCF / eV | 3.499 |
| f(S1) SA-CASSCF | 0.034368743 |
| f(S2) SA-CASSCF | 0.020525908 |
| E(S1) SC-NEVPT2 / eV | 3.783 |
| E(S2) SC-NEVPT2 / eV | 4.147 |
| E(T1) SC-NEVPT2 / eV | 3.086 |
| E(T2) SC-NEVPT2 / eV | 3.644 |
| f(S1) SC-NEVPT2 | 0.036298059 |
| f(S2) SC-NEVPT2 | 0.020048834 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QUTCAJ |
| SMILES | ClSc1nc2cc(Cl)cc(Cl)c2nc1N=S(Cl)Cl |
| InChI | InChI=1S/C8H2Cl5N3S2/c9-3-1-4(10)6-5(2-3)14-8(17-11)7(15-6)16-18(12)13/h1-2H |
| Molecular Formula | C8 H2 Cl5 N3 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QUTCAJ&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* |