Published April 29, 2026
| Version v1.0
Dataset
Open
NATKUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of NATKUR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(110.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:02e2f94ce18a373417a84bb9a314d609
|
110.7 MB | Download |
|
md5:48b61f9529c12295da2c37b84ec975f3
|
3.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201603318 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.247 |
| E(S2) SA-CASSCF / eV | 6.118 |
| E(T1) SA-CASSCF / eV | 3.45 |
| E(T2) SA-CASSCF / eV | 4.389 |
| f(S1) SA-CASSCF | 0.648101193 |
| f(S2) SA-CASSCF | 0.001567577 |
| E(S1) SC-NEVPT2 / eV | 3.821 |
| E(S2) SC-NEVPT2 / eV | 5.928 |
| E(T1) SC-NEVPT2 / eV | 3.148 |
| E(T2) SC-NEVPT2 / eV | 4.498 |
| f(S1) SC-NEVPT2 | 0.47194698 |
| f(S2) SC-NEVPT2 | 0.001519021 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NATKUR |
| SMILES | COc1ccc2N3C(=O)C4C(CC(=O)c5ccccc5)c5ccccc5C4C(=C3Sc2c1)C(=O)c1ccccc1 |
| InChI | InChI=1S/C34H25NO4S/c1-39-22-16-17-26-28(18-22)40-34-31(32(37)21-12-6-3-7-13-21)29-24-15-9-8-14-23(24)25(30(29)33(38)35(26)34)19-27(36)20-10-4-2-5-11-20/h2-18,25,29-30H,19H2,1H3 |
| Molecular Formula | C34 H25 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NATKUR&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* |