Published April 29, 2026
| Version v1.0
Dataset
Open
KEGZOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEGZOM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(70.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:8dbd6fbce8b5df28b36df34c39f103f2
|
70.9 MB | Download |
|
md5:627a9218b0b67a97bafca74d7b11edd8
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2006-0505 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.077 |
| E(S2) SA-CASSCF / eV | 4.615 |
| E(T1) SA-CASSCF / eV | 3.57 |
| E(T2) SA-CASSCF / eV | 4.3 |
| f(S1) SA-CASSCF | 0.181392437 |
| f(S2) SA-CASSCF | 0.292578114 |
| E(S1) SC-NEVPT2 / eV | 3.694 |
| E(S2) SC-NEVPT2 / eV | 3.943 |
| E(T1) SC-NEVPT2 / eV | 3.439 |
| E(T2) SC-NEVPT2 / eV | 3.884 |
| f(S1) SC-NEVPT2 | 0.164330048 |
| f(S2) SC-NEVPT2 | 0.249948484 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEGZOM |
| SMILES | CN1C(=O)N(C)C(=C(SP+ (c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)O- |
| InChI | InChI=1S/C24H21N2O3PS/c1-25-22(27)21(23(28)26(2)24(25)29)31-30(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3 |
| Molecular Formula | C24 H21 N2 O3 P1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEGZOM&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* |