Published April 29, 2026
| Version v1.0
Dataset
Open
OBEJAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of OBEJAG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chin.199936195 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.966 |
| E(S2) SA-CASSCF / eV | 5.064 |
| E(T1) SA-CASSCF / eV | 2.834 |
| E(T2) SA-CASSCF / eV | 4.162 |
| f(S1) SA-CASSCF | 0.868714022 |
| f(S2) SA-CASSCF | 0.116452817 |
| E(S1) SC-NEVPT2 / eV | 3.363 |
| E(S2) SC-NEVPT2 / eV | 4.174 |
| E(T1) SC-NEVPT2 / eV | 2.436 |
| E(T2) SC-NEVPT2 / eV | 3.658 |
| f(S1) SC-NEVPT2 | 0.588347381 |
| f(S2) SC-NEVPT2 | 0.095970124 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OBEJAG |
| SMILES | Cc1cc(C=C2C=C(C)C(=O)c3ccccc23)c2ccccc2c1O |
| InChI | InChI=1S/C23H18O2/c1-14-11-16(18-7-3-5-9-20(18)22(14)24)13-17-12-15(2)23(25)21-10-6-4-8-19(17)21/h3-13,24H,1-2H3 |
| Molecular Formula | C23 H18 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OBEJAG&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* |