Published April 29, 2026
| Version v1.0
Dataset
Open
PIFKEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIFKEV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536807022556 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.967 |
| E(S2) SA-CASSCF / eV | 5.64 |
| E(T1) SA-CASSCF / eV | 3.6 |
| E(T2) SA-CASSCF / eV | 4.385 |
| f(S1) SA-CASSCF | 0.16199702 |
| f(S2) SA-CASSCF | 1.102307559 |
| E(S1) SC-NEVPT2 / eV | 3.825 |
| E(S2) SC-NEVPT2 / eV | 4.118 |
| E(T1) SC-NEVPT2 / eV | 3.093 |
| E(T2) SC-NEVPT2 / eV | 3.854 |
| f(S1) SC-NEVPT2 | 0.134290235 |
| f(S2) SC-NEVPT2 | 0.747589656 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIFKEV |
| SMILES | CN(C)c1ccc(cc1)N=Cc1cccc(C)c1O |
| InChI | InChI=1S/C16H18N2O/c1-12-5-4-6-13(16(12)19)11-17-14-7-9-15(10-8-14)18(2)3/h4-11,19H,1-3H3 |
| Molecular Formula | C16 H18 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIFKEV&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* |