Published April 29, 2026
| Version v1.0
Dataset
Open
NEDFIL
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEDFIL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S010827019809982X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.843 |
| E(S2) SA-CASSCF / eV | 6.198 |
| E(T1) SA-CASSCF / eV | 3.649 |
| E(T2) SA-CASSCF / eV | 4.281 |
| f(S1) SA-CASSCF | 0.04163087 |
| f(S2) SA-CASSCF | 0.371520864 |
| E(S1) SC-NEVPT2 / eV | 4.451 |
| E(S2) SC-NEVPT2 / eV | 5.38 |
| E(T1) SC-NEVPT2 / eV | 3.496 |
| E(T2) SC-NEVPT2 / eV | 4.237 |
| f(S1) SC-NEVPT2 | 0.038328057 |
| f(S2) SC-NEVPT2 | 0.266802226 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEDFIL |
| SMILES | Cc1ccc(NC2Cc3ccc4C(=CC(=O)Oc4c3CC2O)C)c(Br)c1 |
| InChI | InChI=1S/C21H20BrNO3/c1-11-3-6-17(16(22)7-11)23-18-9-13-4-5-14-12(2)8-20(25)26-21(14)15(13)10-19(18)24/h3-8,18-19,23-24H,9-10H2,1-2H3 |
| Molecular Formula | C21 H20 Br1 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEDFIL&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* |