Published April 29, 2026
| Version v1.0
Dataset
Open
SAPFEX
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAPFEX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccdc.csd.cc10ksp1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.392 |
| E(S2) SA-CASSCF / eV | 5.513 |
| E(T1) SA-CASSCF / eV | 3.511 |
| E(T2) SA-CASSCF / eV | 4.26 |
| f(S1) SA-CASSCF | 0.413834627 |
| f(S2) SA-CASSCF | 0.000668646 |
| E(S1) SC-NEVPT2 / eV | 4.636 |
| E(S2) SC-NEVPT2 / eV | 5.1 |
| E(T1) SC-NEVPT2 / eV | 3.265 |
| E(T2) SC-NEVPT2 / eV | 4.312 |
| f(S1) SC-NEVPT2 | 0.355801098 |
| f(S2) SC-NEVPT2 | 0.000618545 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAPFEX |
| SMILES | CN(C)c1ccc(cc1)C=Nc1ccccc1C(O)=O |
| InChI | InChI=1S/C16H16N2O2/c1-18(2)13-9-7-12(8-10-13)11-17-15-6-4-3-5-14(15)16(19)20/h3-11H,1-2H3,(H,19,20) |
| Molecular Formula | C16 H16 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAPFEX&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* |