Published April 29, 2026
| Version v1.0
Dataset
Open
NAHJOW
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAHJOW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(21.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om0497339 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.501 |
| E(S2) SA-CASSCF / eV | 4.98 |
| E(T1) SA-CASSCF / eV | 2.376 |
| E(T2) SA-CASSCF / eV | 2.571 |
| f(S1) SA-CASSCF | 0.001981122 |
| f(S2) SA-CASSCF | 0.521254073 |
| E(S1) SC-NEVPT2 / eV | 2.754 |
| E(S2) SC-NEVPT2 / eV | 3.681 |
| E(T1) SC-NEVPT2 / eV | 2.649 |
| E(T2) SC-NEVPT2 / eV | 2.93 |
| f(S1) SC-NEVPT2 | 0.002181505 |
| f(S2) SC-NEVPT2 | 0.385332215 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAHJOW |
| SMILES | Se =C(NCc1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C14H13NSe/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16) |
| Molecular Formula | C14 H13 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAHJOW&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* |