Published April 29, 2026
| Version v1.0
Dataset
Open
ITIQAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of ITIQAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(100.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b06449372d9b9a90e935576ffa8a4fa4
|
100.3 MB | Download |
|
md5:e2ad2b71e05e4aeffbf1965b40caac7d
|
2.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2004.02.003 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.598 |
| E(S2) SA-CASSCF / eV | 6.438 |
| E(T1) SA-CASSCF / eV | 3.128 |
| E(T2) SA-CASSCF / eV | 3.944 |
| f(S1) SA-CASSCF | 0.035258771 |
| f(S2) SA-CASSCF | 0.906322595 |
| E(S1) SC-NEVPT2 / eV | 3.979 |
| E(S2) SC-NEVPT2 / eV | 5.202 |
| E(T1) SC-NEVPT2 / eV | 3.263 |
| E(T2) SC-NEVPT2 / eV | 3.958 |
| f(S1) SC-NEVPT2 | 0.032767906 |
| f(S2) SC-NEVPT2 | 0.560137854 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ITIQAD |
| SMILES | COc1ccc(c(OC)c1)C1=C2SC(SC2=C(S1)c1ccc(OC)cc1OC)=C1SC2=C(SCCS2)S1 |
| InChI | InChI=1S/C26H22O4S7/c1-27-13-5-7-15(17(11-13)29-3)19-21-22(20(33-19)16-8-6-14(28-2)12-18(16)30-4)35-25(34-21)26-36-23-24(37-26)32-10-9-31-23/h5-8,11-12H,9-10H2,1-4H3 |
| Molecular Formula | C26 H22 O4 S7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ITIQAD&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* |