Published April 29, 2026
| Version v1.0
Dataset
Open
CIVMIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIVMIF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2013.04.010 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.798 |
| E(S2) SA-CASSCF / eV | 4.359 |
| E(T1) SA-CASSCF / eV | 1.525 |
| E(T2) SA-CASSCF / eV | 3.344 |
| f(S1) SA-CASSCF | 0.045728257 |
| f(S2) SA-CASSCF | 1.234826195 |
| E(S1) SC-NEVPT2 / eV | 2.244 |
| E(S2) SC-NEVPT2 / eV | 3.268 |
| E(T1) SC-NEVPT2 / eV | 1.396 |
| E(T2) SC-NEVPT2 / eV | 3.082 |
| f(S1) SC-NEVPT2 | 0.039346771 |
| f(S2) SC-NEVPT2 | 0.635877347 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIVMIF |
| SMILES | COC(=O)C1=C(N(C)C(=O)C1=C1C(=O)N(C)C(=C1C(=O)OC)C1=CC=CS1)C1=CC=CS1 |
| InChI | InChI=1S/C22H18N2O6S2/c1-23-17(11-7-5-9-31-11)15(21(27)29-3)13(19(23)25)14-16(22(28)30-4)18(24(2)20(14)26)12-8-6-10-32-12/h5-10H,1-4H3 |
| Molecular Formula | C22 H18 N2 O6 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIVMIF&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* |