Published April 29, 2026
| Version v1.0
Dataset
Open
AFOJUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of AFOJUC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536813014931 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.301 |
| E(S2) SA-CASSCF / eV | 4.883 |
| E(T1) SA-CASSCF / eV | 2.171 |
| E(T2) SA-CASSCF / eV | 3.316 |
| f(S1) SA-CASSCF | 0.07095245 |
| f(S2) SA-CASSCF | 0.60429687 |
| E(S1) SC-NEVPT2 / eV | 3.299 |
| E(S2) SC-NEVPT2 / eV | 3.696 |
| E(T1) SC-NEVPT2 / eV | 2.254 |
| E(T2) SC-NEVPT2 / eV | 3.328 |
| f(S1) SC-NEVPT2 | 0.060959101 |
| f(S2) SC-NEVPT2 | 0.408275164 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AFOJUC |
| SMILES | Clc1cccc(NH+ =Nc2c(O- )ccc3ccccc23)c1 |
| InChI | InChI=1S/C16H11ClN2O/c17-12-5-3-6-13(10-12)18-19-16-14-7-2-1-4-11(14)8-9-15(16)20/h1-10,20H |
| Molecular Formula | C16 H11 Cl1 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AFOJUC&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* |