Published April 29, 2026
| Version v1.0
Dataset
Open
CIYWOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIYWOY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(75.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:93455bc1bb2ceb9fd33b244b7378cda3
|
75.7 MB | Download |
|
md5:3f5f0bda7b2af5a0604b209d589e31d7
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4TC00002A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.877 |
| E(S2) SA-CASSCF / eV | 4.735 |
| E(T1) SA-CASSCF / eV | 1.95 |
| E(T2) SA-CASSCF / eV | 3.055 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.961489304 |
| E(S1) SC-NEVPT2 / eV | 3.414 |
| E(S2) SC-NEVPT2 / eV | 4.001 |
| E(T1) SC-NEVPT2 / eV | 2.086 |
| E(T2) SC-NEVPT2 / eV | 3.233 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.693323764 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIYWOY |
| SMILES | CN1C(=O)N(C)C(=O)C(=CC2=CC=C(S2)C2=CC=C(S2)C=C2C(=O)N(C)C(=O)N(C)C2=O)C1=O |
| InChI | InChI=1S/C22H18N4O6S2/c1-23-17(27)13(18(28)24(2)21(23)31)9-11-5-7-15(33-11)16-8-6-12(34-16)10-14-19(29)25(3)22(32)26(4)20(14)30/h5-10H,1-4H3 |
| Molecular Formula | C22 H18 N4 O6 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIYWOY&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* |