Published April 29, 2026
| Version v1.0
Dataset
Open
BUDFIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of BUDFIS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201904512 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.459 |
| E(S2) SA-CASSCF / eV | 5.852 |
| E(T1) SA-CASSCF / eV | 3.053 |
| E(T2) SA-CASSCF / eV | 4.479 |
| f(S1) SA-CASSCF | 0.511891877 |
| f(S2) SA-CASSCF | 0.696874202 |
| E(S1) SC-NEVPT2 / eV | 3.957 |
| E(S2) SC-NEVPT2 / eV | 4.341 |
| E(T1) SC-NEVPT2 / eV | 2.763 |
| E(T2) SC-NEVPT2 / eV | 3.976 |
| f(S1) SC-NEVPT2 | 0.371077593 |
| f(S2) SC-NEVPT2 | 0.516964008 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BUDFIS |
| SMILES | CC(=O)N1CC(=Cc2ccccc12)C=CC(=O)OCc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C21H18N2O5/c1-15(24)22-13-17(12-18-4-2-3-5-20(18)22)8-11-21(25)28-14-16-6-9-19(10-7-16)23(26)27/h2-12H,13-14H2,1H3 |
| Molecular Formula | C21 H18 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BUDFIS&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* |