Published April 29, 2026
| Version v1.0
Dataset
Open
CIYWUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIYWUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(105.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:81af029056a45932768ee104725fa1b2
|
105.0 MB | Download |
|
md5:49e1d38503576c0484993ceadee9f5b4
|
3.1 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 | 3.878 |
| E(S2) SA-CASSCF / eV | 4.739 |
| E(T1) SA-CASSCF / eV | 1.951 |
| E(T2) SA-CASSCF / eV | 3.056 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.962538324 |
| E(S1) SC-NEVPT2 / eV | 3.409 |
| E(S2) SC-NEVPT2 / eV | 4.001 |
| E(T1) SC-NEVPT2 / eV | 2.086 |
| E(T2) SC-NEVPT2 / eV | 3.232 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.692435725 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIYWUE |
| SMILES | CCN1C(=O)N(CC)C(=O)C(=CC2=CC=C(S2)C2=CC=C(S2)C=C2C(=O)N(CC)C(=O)N(CC)C2=O)C1=O |
| InChI | InChI=1S/C26H26N4O6S2/c1-5-27-21(31)17(22(32)28(6-2)25(27)35)13-15-9-11-19(37-15)20-12-10-16(38-20)14-18-23(33)29(7-3)26(36)30(8-4)24(18)34/h9-14H,5-8H2,1-4H3 |
| Molecular Formula | C26 H26 N4 O6 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIYWUE&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* |