Published April 29, 2026
| Version v1.0
Dataset
Open
UDECAK
Description
Excited state energies, ORCA output file and optimised ground state geometry of UDECAK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:e4248db3e0cba4f48faabf410afc4446
|
26.2 MB | Download |
|
md5:07fb410343177744a8650f31798e29c7
|
1.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.ccvyd5b (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.587 |
| E(S2) SA-CASSCF / eV | 4.877 |
| E(T1) SA-CASSCF / eV | 2.677 |
| E(T2) SA-CASSCF / eV | 3.271 |
| f(S1) SA-CASSCF | 2.07e-06 |
| f(S2) SA-CASSCF | 2.42385316 |
| E(S1) SC-NEVPT2 / eV | 3.253 |
| E(S2) SC-NEVPT2 / eV | 3.492 |
| E(T1) SC-NEVPT2 / eV | 2.161 |
| E(T2) SC-NEVPT2 / eV | 3.262 |
| f(S1) SC-NEVPT2 | 2.02e-06 |
| f(S2) SC-NEVPT2 | 1.616355085 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UDECAK |
| SMILES | CN(C)c1ccc(C=CC=CC=CC=O)cc1 |
| InChI | InChI=1S/C15H17NO/c1-16(2)15-11-9-14(10-12-15)8-6-4-3-5-7-13-17/h3-13H,1-2H3 |
| Molecular Formula | C15 H17 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UDECAK&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* |