Published April 29, 2026
| Version v1.0
Dataset
Open
BUXGAE
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUXGAE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201501135 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.429 |
| E(S2) SA-CASSCF / eV | 5.445 |
| E(T1) SA-CASSCF / eV | 3.417 |
| E(T2) SA-CASSCF / eV | 3.442 |
| f(S1) SA-CASSCF | 0.02434391 |
| f(S2) SA-CASSCF | 6.17e-07 |
| E(S1) SC-NEVPT2 / eV | 5.241 |
| E(S2) SC-NEVPT2 / eV | 5.277 |
| E(T1) SC-NEVPT2 / eV | 3.546 |
| E(T2) SC-NEVPT2 / eV | 3.574 |
| f(S1) SC-NEVPT2 | 0.02350116 |
| f(S2) SC-NEVPT2 | 5.98e-07 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUXGAE |
| SMILES | O=C1c2ccccc2C(c2cc3ccccc3cc12)=C1c2ccccc2C(=O)c2cc3ccccc3cc12 |
| InChI | InChI=1S/C36H20O2/c37-35-27-15-7-5-13-25(27)33(29-17-21-9-1-3-11-23(21)19-31(29)35)34-26-14-6-8-16-28(26)36(38)32-20-24-12-4-2-10-22(24)18-30(32)34/h1-20H |
| Molecular Formula | C36 H20 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUXGAE&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* |