Published April 29, 2026
| Version v1.0
Dataset
Open
XAPBOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAPBOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(40.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.2000.215.9.542 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.56 |
| E(S2) SA-CASSCF / eV | 5.462 |
| E(T1) SA-CASSCF / eV | 3.417 |
| E(T2) SA-CASSCF / eV | 4.061 |
| f(S1) SA-CASSCF | 0.026959945 |
| f(S2) SA-CASSCF | 0.106641331 |
| E(S1) SC-NEVPT2 / eV | 2.561 |
| E(S2) SC-NEVPT2 / eV | 4.011 |
| E(T1) SC-NEVPT2 / eV | 2.528 |
| E(T2) SC-NEVPT2 / eV | 3.47 |
| f(S1) SC-NEVPT2 | 0.019389644 |
| f(S2) SC-NEVPT2 | 0.078317054 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAPBOF |
| SMILES | CN(c1ccccc1)c1cccc2C(=O)c3ccccc3C(=O)c12 |
| InChI | InChI=1S/C21H15NO2/c1-22(14-8-3-2-4-9-14)18-13-7-12-17-19(18)21(24)16-11-6-5-10-15(16)20(17)23/h2-13H,1H3 |
| Molecular Formula | C21 H15 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAPBOF&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* |