Published April 29, 2026
| Version v1.0
Dataset
Open
NAKZII
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAKZII. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo00122a039 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.814 |
| E(S2) SA-CASSCF / eV | 5.951 |
| E(T1) SA-CASSCF / eV | 2.668 |
| E(T2) SA-CASSCF / eV | 2.937 |
| f(S1) SA-CASSCF | 0.000149918 |
| f(S2) SA-CASSCF | 0.597401206 |
| E(S1) SC-NEVPT2 / eV | 3.074 |
| E(S2) SC-NEVPT2 / eV | 4.298 |
| E(T1) SC-NEVPT2 / eV | 2.959 |
| E(T2) SC-NEVPT2 / eV | 3.305 |
| f(S1) SC-NEVPT2 | 0.000163758 |
| f(S2) SC-NEVPT2 | 0.431386668 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAKZII |
| SMILES | COC(C(=O)N1C(COC1=Se )c1ccccc1)(c1ccccc1)C(F)(F)F |
| InChI | InChI=1S/C19H16F3NO3Se/c1-25-18(19(20,21)22,14-10-6-3-7-11-14)16(24)23-15(12-26-17(23)27)13-8-4-2-5-9-13/h2-11,15H,12H2,1H3 |
| Molecular Formula | C19 H16 F3 N1 O3 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAKZII&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* |