Published April 29, 2026
| Version v1.0
Dataset
Open
KANSAU
Description
Excited state energies, ORCA output file and optimised ground state geometry of KANSAU. Full dataset available here: BenchmarkSet1500.csv.
Files
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(38.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1134/1.1828145 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.069 |
| E(S2) SA-CASSCF / eV | 5.67 |
| E(T1) SA-CASSCF / eV | 2.918 |
| E(T2) SA-CASSCF / eV | 4.221 |
| f(S1) SA-CASSCF | 0.550009009 |
| f(S2) SA-CASSCF | 0.387198388 |
| E(S1) SC-NEVPT2 / eV | 3.768 |
| E(S2) SC-NEVPT2 / eV | 4.422 |
| E(T1) SC-NEVPT2 / eV | 2.86 |
| E(T2) SC-NEVPT2 / eV | 4.004 |
| f(S1) SC-NEVPT2 | 0.408881148 |
| f(S2) SC-NEVPT2 | 0.301930202 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KANSAU |
| SMILES | NC1=C(Oc2nc3CCCCc3cc12)C(=O)c1ccc(Cl)cc1 |
| InChI | InChI=1S/C18H15ClN2O2/c19-12-7-5-10(6-8-12)16(22)17-15(20)13-9-11-3-1-2-4-14(11)21-18(13)23-17/h5-9H,1-4,20H2 |
| Molecular Formula | C18 H15 Cl1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KANSAU&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* |