Published April 29, 2026
| Version v1.0
Dataset
Open
UHIDOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of UHIDOE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(03)00334-X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.001 |
| E(S2) SA-CASSCF / eV | 5.559 |
| E(T1) SA-CASSCF / eV | 3.112 |
| E(T2) SA-CASSCF / eV | 4.302 |
| f(S1) SA-CASSCF | 0.604675067 |
| f(S2) SA-CASSCF | 1.323870419 |
| E(S1) SC-NEVPT2 / eV | 4.075 |
| E(S2) SC-NEVPT2 / eV | 4.162 |
| E(T1) SC-NEVPT2 / eV | 2.917 |
| E(T2) SC-NEVPT2 / eV | 4.119 |
| f(S1) SC-NEVPT2 | 0.503250467 |
| f(S2) SC-NEVPT2 | 0.970396286 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UHIDOE |
| SMILES | CC(=O)Sc1ccc(cc1)C#Cc1cc2Cc3cc(ccc3c2c(c1)N(=O)=O)C#Cc1ccccc1 |
| InChI | InChI=1S/C31H19NO3S/c1-21(33)36-28-14-11-23(12-15-28)8-10-25-18-27-20-26-17-24(9-7-22-5-3-2-4-6-22)13-16-29(26)31(27)30(19-25)32(34)35/h2-6,11-19H,20H2,1H3 |
| Molecular Formula | C31 H19 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UHIDOE&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* |