Published April 29, 2026
| Version v1.0
Dataset
Open
NOCVEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOCVEH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(50.5 MB)
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md5:7ffc71f9d75243b4edc2259f8431ce49
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo800249f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.075 |
| E(S2) SA-CASSCF / eV | 5.76 |
| E(T1) SA-CASSCF / eV | 3.06 |
| E(T2) SA-CASSCF / eV | 4.728 |
| f(S1) SA-CASSCF | 1.227949457 |
| f(S2) SA-CASSCF | 0.057674777 |
| E(S1) SC-NEVPT2 / eV | 3.564 |
| E(S2) SC-NEVPT2 / eV | 4.861 |
| E(T1) SC-NEVPT2 / eV | 2.634 |
| E(T2) SC-NEVPT2 / eV | 4.334 |
| f(S1) SC-NEVPT2 | 0.862291502 |
| f(S2) SC-NEVPT2 | 0.048672521 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOCVEH |
| SMILES | CC(=O)C1=C(Oc2ccccc12)C=C(N1CCCC1)c1ccccc1 |
| InChI | InChI=1S/C22H21NO2/c1-16(24)22-18-11-5-6-12-20(18)25-21(22)15-19(23-13-7-8-14-23)17-9-3-2-4-10-17/h2-6,9-12,15H,7-8,13-14H2,1H3 |
| Molecular Formula | C22 H21 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOCVEH&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* |