Published April 29, 2026
| Version v1.0
Dataset
Open
NEZKIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEZKIM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1099-0690(200112)2001:24<4705::AID-EJOC4705>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.513 |
| E(S2) SA-CASSCF / eV | 5.114 |
| E(T1) SA-CASSCF / eV | 3.564 |
| E(T2) SA-CASSCF / eV | 4.101 |
| f(S1) SA-CASSCF | 0.033860061 |
| f(S2) SA-CASSCF | 0.0027231 |
| E(S1) SC-NEVPT2 / eV | 3.944 |
| E(S2) SC-NEVPT2 / eV | 4.174 |
| E(T1) SC-NEVPT2 / eV | 3.634 |
| E(T2) SC-NEVPT2 / eV | 3.739 |
| f(S1) SC-NEVPT2 | 0.029589745 |
| f(S2) SC-NEVPT2 | 0.002222688 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEZKIM |
| SMILES | COC(=O)C1=C(C(=O)OC)C21c1ccccc1c1ccccc21 |
| InChI | InChI=1S/C19H14O4/c1-22-17(20)15-16(18(21)23-2)19(15)13-9-5-3-7-11(13)12-8-4-6-10-14(12)19/h3-10H,1-2H3 |
| Molecular Formula | C19 H14 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEZKIM&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* |