Published April 29, 2026
| Version v1.0
Dataset
Open
YIWGAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of YIWGAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(93.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4OB00148F (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.083 |
| E(S2) SA-CASSCF / eV | 6.884 |
| E(T1) SA-CASSCF / eV | 3.414 |
| E(T2) SA-CASSCF / eV | 3.517 |
| f(S1) SA-CASSCF | 0.05995324 |
| f(S2) SA-CASSCF | 0.776196831 |
| E(S1) SC-NEVPT2 / eV | 3.817 |
| E(S2) SC-NEVPT2 / eV | 4.012 |
| E(T1) SC-NEVPT2 / eV | 3.097 |
| E(T2) SC-NEVPT2 / eV | 3.438 |
| f(S1) SC-NEVPT2 | 0.037625229 |
| f(S2) SC-NEVPT2 | 0.452363909 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YIWGAO |
| SMILES | CC1=C(C)SC(S1)=C1SC(=C(S1)C1=CN=NN1Cc1ccccc1)C1=CN=NN1Cc1ccccc1 |
| InChI | InChI=1S/C26H22N6S4/c1-17-18(2)34-25(33-17)26-35-23(21-13-27-29-31(21)15-19-9-5-3-6-10-19)24(36-26)22-14-28-30-32(22)16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3 |
| Molecular Formula | C26 H22 N6 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YIWGAO&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* |