Published April 29, 2026
| Version v1.0
Dataset
Open
KIFJAM
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIFJAM. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2012.09.104 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.776 |
| E(S2) SA-CASSCF / eV | 5.005 |
| E(T1) SA-CASSCF / eV | 2.809 |
| E(T2) SA-CASSCF / eV | 4.185 |
| f(S1) SA-CASSCF | 0.313859536 |
| f(S2) SA-CASSCF | 0.04337311 |
| E(S1) SC-NEVPT2 / eV | 3.287 |
| E(S2) SC-NEVPT2 / eV | 4.311 |
| E(T1) SC-NEVPT2 / eV | 2.539 |
| E(T2) SC-NEVPT2 / eV | 3.837 |
| f(S1) SC-NEVPT2 | 0.215971672 |
| f(S2) SC-NEVPT2 | 0.037358505 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIFJAM |
| SMILES | CC(Nc1ccccc1)=Nc1ccc2c3ccccc3C(=O)c3cccc1c23 |
| InChI | InChI=1S/C25H18N2O/c1-16(26-17-8-3-2-4-9-17)27-23-15-14-19-18-10-5-6-11-20(18)25(28)22-13-7-12-21(23)24(19)22/h2-15H,1H3,(H,26,27) |
| Molecular Formula | C25 H18 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIFJAM&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* |