Published April 29, 2026
| Version v1.0
Dataset
Open
KITROV
Description
Excited state energies, ORCA output file and optimised ground state geometry of KITROV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2007.10.083 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.05 |
| E(S2) SA-CASSCF / eV | 5.951 |
| E(T1) SA-CASSCF / eV | 2.938 |
| E(T2) SA-CASSCF / eV | 3.793 |
| f(S1) SA-CASSCF | 0.026360128 |
| f(S2) SA-CASSCF | 0.724273965 |
| E(S1) SC-NEVPT2 / eV | 3.806 |
| E(S2) SC-NEVPT2 / eV | 4.607 |
| E(T1) SC-NEVPT2 / eV | 2.87 |
| E(T2) SC-NEVPT2 / eV | 3.737 |
| f(S1) SC-NEVPT2 | 0.024048346 |
| f(S2) SC-NEVPT2 | 0.463184788 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KITROV |
| SMILES | CCCC(=O)C1=NN2c3ccccc3C(=O)OC2(c2ccccc2)c2cc3ccccc3cc12 |
| InChI | InChI=1S/C29H22N2O3/c1-2-10-26(32)27-23-17-19-11-6-7-12-20(19)18-24(23)29(21-13-4-3-5-14-21)31(30-27)25-16-9-8-15-22(25)28(33)34-29/h3-9,11-18H,2,10H2,1H3 |
| Molecular Formula | C29 H22 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KITROV&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* |