Published April 29, 2026
| Version v1.0
Dataset
Open
ITUWEB
Description
Excited state energies, ORCA output file and optimised ground state geometry of ITUWEB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201601785 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.495 |
| E(S2) SA-CASSCF / eV | 4.679 |
| E(T1) SA-CASSCF / eV | 3.835 |
| E(T2) SA-CASSCF / eV | 3.97 |
| f(S1) SA-CASSCF | 0.15848082 |
| f(S2) SA-CASSCF | 0.186823318 |
| E(S1) SC-NEVPT2 / eV | 2.532 |
| E(S2) SC-NEVPT2 / eV | 3.443 |
| E(T1) SC-NEVPT2 / eV | 2.22 |
| E(T2) SC-NEVPT2 / eV | 2.842 |
| f(S1) SC-NEVPT2 | 0.089275724 |
| f(S2) SC-NEVPT2 | 0.137459301 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ITUWEB |
| SMILES | CSC1=C(SC)SC(S1)=C1SC(=C(SCCSC2=C(SCCSC3=C(SC)SC(S3)=C3SC(=C(SC)S3)SC)SC(S2)=C2SC(=C(SC)S2)SC)S1)SC |
| InChI | InChI=1S/C30H32S24/c1-31-13-14(32-2)44-25(43-13)28-49-19(37-7)21(51-28)39-9-11-41-23-24(54-30(53-23)27-47-17(35-5)18(36-6)48-27)42-12-10-40-22-20(38-8)50-29(52-22)26-45-15(33-3)16(34-4)46-26/h9-12H2,1-8H3 |
| Molecular Formula | C30 H32 S24 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ITUWEB&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* |