Published April 29, 2026
| Version v1.0
Dataset
Open
SAPFUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAPFUN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2017.04.089 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.914 |
| E(S2) SA-CASSCF / eV | 5.375 |
| E(T1) SA-CASSCF / eV | 3.264 |
| E(T2) SA-CASSCF / eV | 3.96 |
| f(S1) SA-CASSCF | 0.617336367 |
| f(S2) SA-CASSCF | 0.950478548 |
| E(S1) SC-NEVPT2 / eV | 3.842 |
| E(S2) SC-NEVPT2 / eV | 4.056 |
| E(T1) SC-NEVPT2 / eV | 2.95 |
| E(T2) SC-NEVPT2 / eV | 3.467 |
| f(S1) SC-NEVPT2 | 0.482731578 |
| f(S2) SC-NEVPT2 | 0.717227808 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAPFUN |
| SMILES | CN(C)c1ccc(cc1)C=Nc1cc(ccc1N)N(=O)=O |
| InChI | InChI=1S/C15H16N4O2/c1-18(2)12-5-3-11(4-6-12)10-17-15-9-13(19(20)21)7-8-14(15)16/h3-10H,16H2,1-2H3 |
| Molecular Formula | C15 H16 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAPFUN&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* |