Published April 29, 2026
| Version v1.0
Dataset
Open
DULGOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of DULGOH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270109050379 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.945 |
| E(S2) SA-CASSCF / eV | 5.423 |
| E(T1) SA-CASSCF / eV | 2.716 |
| E(T2) SA-CASSCF / eV | 4.026 |
| f(S1) SA-CASSCF | 3.027138619 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 3.527 |
| E(S2) SC-NEVPT2 / eV | 4.62 |
| E(T1) SC-NEVPT2 / eV | 2.596 |
| E(T2) SC-NEVPT2 / eV | 3.378 |
| f(S1) SC-NEVPT2 | 2.15916788 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DULGOH |
| SMILES | O1c2ccccc2N=C1c1ccc(C=Cc2ccc(cc2)C2=Nc3ccccc3O2)cc1 |
| InChI | InChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H |
| Molecular Formula | C28 H18 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DULGOH&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* |