Published April 29, 2026
| Version v1.0
Dataset
Open
NAYQEK01
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAYQEK01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(47.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:709545841a559916b704e660a71eeb92
|
47.2 MB | Download |
|
md5:096afd22cd28f43f3e0bd9fac1d7fb3d
|
2.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2005.05.070 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.86 |
| E(S2) SA-CASSCF / eV | 4.385 |
| E(T1) SA-CASSCF / eV | 3.067 |
| E(T2) SA-CASSCF / eV | 3.634 |
| f(S1) SA-CASSCF | 5.4e-06 |
| f(S2) SA-CASSCF | 1.354730323 |
| E(S1) SC-NEVPT2 / eV | 3.086 |
| E(S2) SC-NEVPT2 / eV | 3.808 |
| E(T1) SC-NEVPT2 / eV | 2.696 |
| E(T2) SC-NEVPT2 / eV | 3.654 |
| f(S1) SC-NEVPT2 | 5.32e-06 |
| f(S2) SC-NEVPT2 | 0.953428825 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAYQEK01 |
| SMILES | CN(C)c1ccc(C=CC(O)=C2C(=O)CC(C)(C)CC2=O)cc1 |
| InChI | InChI=1S/C19H23NO3/c1-19(2)11-16(22)18(17(23)12-19)15(21)10-7-13-5-8-14(9-6-13)20(3)4/h5-10,21H,11-12H2,1-4H3 |
| Molecular Formula | C19 H23 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAYQEK01&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* |