Published April 29, 2026
| Version v1.0
Dataset
Open
SUHTOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUHTOG. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo502096t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.884 |
| E(S2) SA-CASSCF / eV | 5.568 |
| E(T1) SA-CASSCF / eV | 3.55 |
| E(T2) SA-CASSCF / eV | 4.244 |
| f(S1) SA-CASSCF | 0.117594332 |
| f(S2) SA-CASSCF | 1.073253299 |
| E(S1) SC-NEVPT2 / eV | 3.51 |
| E(S2) SC-NEVPT2 / eV | 4.102 |
| E(T1) SC-NEVPT2 / eV | 3.419 |
| E(T2) SC-NEVPT2 / eV | 3.826 |
| f(S1) SC-NEVPT2 | 0.098760919 |
| f(S2) SC-NEVPT2 | 0.67664274 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUHTOG |
| SMILES | CC(Nc1ccccc1)=C1C(c2ccccc2)c2c3C(=NN(c4ccccc4)c3nc(O)c2C1=O)C |
| InChI | InChI=1S/C30H24N4O2/c1-18(31-21-14-8-4-9-15-21)23-25(20-12-6-3-7-13-20)26-24-19(2)33-34(22-16-10-5-11-17-22)29(24)32-30(36)27(26)28(23)35/h3-17,25,31H,1-2H3,(H,32,36) |
| Molecular Formula | C30 H24 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUHTOG&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* |