Published April 29, 2026
| Version v1.0
Dataset
Open
BUBFOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUBFOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4RA16742B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.921 |
| E(S2) SA-CASSCF / eV | 5.165 |
| E(T1) SA-CASSCF / eV | 3.417 |
| E(T2) SA-CASSCF / eV | 4.037 |
| f(S1) SA-CASSCF | 0.209891407 |
| f(S2) SA-CASSCF | 0.591538797 |
| E(S1) SC-NEVPT2 / eV | 3.955 |
| E(S2) SC-NEVPT2 / eV | 3.993 |
| E(T1) SC-NEVPT2 / eV | 3.077 |
| E(T2) SC-NEVPT2 / eV | 3.622 |
| f(S1) SC-NEVPT2 | 0.168708221 |
| f(S2) SC-NEVPT2 | 0.457329494 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUBFOV |
| SMILES | CCOC(=O)COc1cccc2ccc(C=Nc3ccccc3O)nc12 |
| InChI | InChI=1S/C20H18N2O4/c1-2-25-19(24)13-26-18-9-5-6-14-10-11-15(22-20(14)18)12-21-16-7-3-4-8-17(16)23/h3-12,23H,2,13H2,1H3 |
| Molecular Formula | C20 H18 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUBFOV&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* |