Published April 29, 2026
| Version v1.0
Dataset
Open
KACNEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of KACNEJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.6 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:93f3a6c689b39f260e31274c2122f946
|
26.6 MB | Download |
|
md5:4371b0d35df09221643cffc66a4bae97
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11224-010-9618-6 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.503 |
| E(S2) SA-CASSCF / eV | 5.614 |
| E(T1) SA-CASSCF / eV | 3.564 |
| E(T2) SA-CASSCF / eV | 4.698 |
| f(S1) SA-CASSCF | 1.323214165 |
| f(S2) SA-CASSCF | 0.025043736 |
| E(S1) SC-NEVPT2 / eV | 3.683 |
| E(S2) SC-NEVPT2 / eV | 4.674 |
| E(T1) SC-NEVPT2 / eV | 3.036 |
| E(T2) SC-NEVPT2 / eV | 4.124 |
| f(S1) SC-NEVPT2 | 0.885664252 |
| f(S2) SC-NEVPT2 | 0.020851224 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KACNEJ |
| SMILES | COc1ccc2C=C(Oc2c1)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C15H11NO4/c1-19-13-7-4-11-8-14(20-15(11)9-13)10-2-5-12(6-3-10)16(17)18/h2-9H,1H3 |
| Molecular Formula | C15 H11 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KACNEJ&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* |