Published April 29, 2026
| Version v1.0
Dataset
Open
HAVFAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of HAVFAO. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2017.05.024 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.864 |
| E(S2) SA-CASSCF / eV | 6.187 |
| E(T1) SA-CASSCF / eV | 3.508 |
| E(T2) SA-CASSCF / eV | 4.334 |
| f(S1) SA-CASSCF | 0.211374434 |
| f(S2) SA-CASSCF | 0.581687901 |
| E(S1) SC-NEVPT2 / eV | 4.168 |
| E(S2) SC-NEVPT2 / eV | 4.178 |
| E(T1) SC-NEVPT2 / eV | 3.223 |
| E(T2) SC-NEVPT2 / eV | 3.992 |
| f(S1) SC-NEVPT2 | 0.181155458 |
| f(S2) SC-NEVPT2 | 0.392762294 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HAVFAO |
| SMILES | O=C1c2ccccc2C(=O)c2cc(ccc12)c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C32H21NO2/c34-31-27-13-7-8-14-28(27)32(35)30-21-23(17-20-29(30)31)22-15-18-26(19-16-22)33(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-21H |
| Molecular Formula | C32 H21 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HAVFAO&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* |