Published April 29, 2026
| Version v1.0
Dataset
Open
DAYVAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of DAYVAA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270185007673 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.572 |
| E(S2) SA-CASSCF / eV | 4.546 |
| E(T1) SA-CASSCF / eV | 3.146 |
| E(T2) SA-CASSCF / eV | 3.252 |
| f(S1) SA-CASSCF | 0.001192261 |
| f(S2) SA-CASSCF | 0.008255991 |
| E(S1) SC-NEVPT2 / eV | 3.071 |
| E(S2) SC-NEVPT2 / eV | 3.189 |
| E(T1) SC-NEVPT2 / eV | 2.799 |
| E(T2) SC-NEVPT2 / eV | 2.968 |
| f(S1) SC-NEVPT2 | 0.001025174 |
| f(S2) SC-NEVPT2 | 0.005791094 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DAYVAA |
| SMILES | CN(C1CC(=CC=CC1=O)C(C)=O)c1ccccc1 |
| InChI | InChI=1S/C16H17NO2/c1-12(18)13-7-6-10-16(19)15(11-13)17(2)14-8-4-3-5-9-14/h3-10,15H,11H2,1-2H3 |
| Molecular Formula | C16 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DAYVAA&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* |