Published April 29, 2026
| Version v1.0
Dataset
Open
CITNUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CITNUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(65.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3NJ00979C (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.812 |
| E(S2) SA-CASSCF / eV | 6.269 |
| E(T1) SA-CASSCF / eV | 3.59 |
| E(T2) SA-CASSCF / eV | 3.981 |
| f(S1) SA-CASSCF | 0.003214502 |
| f(S2) SA-CASSCF | 0.22436452 |
| E(S1) SC-NEVPT2 / eV | 2.735 |
| E(S2) SC-NEVPT2 / eV | 5.008 |
| E(T1) SC-NEVPT2 / eV | 3.337 |
| E(T2) SC-NEVPT2 / eV | 3.886 |
| f(S1) SC-NEVPT2 | 0.002770055 |
| f(S2) SC-NEVPT2 | 0.097877945 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CITNUQ |
| SMILES | CSC1=C(SC)SC(S1)=C1SC=C(SCc2ccc3c(Cc4ccccc34)c2)S1 |
| InChI | InChI=1S/C22H18S7/c1-23-19-20(24-2)29-22(28-19)21-26-12-18(27-21)25-11-13-7-8-17-15(9-13)10-14-5-3-4-6-16(14)17/h3-9,12H,10-11H2,1-2H3 |
| Molecular Formula | C22 H18 S7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CITNUQ&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* |