Published April 29, 2026
| Version v1.0
Dataset
Open
LEPFET
Description
Excited state energies, ORCA output file and optimised ground state geometry of LEPFET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jm3000906 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.897 |
| E(S2) SA-CASSCF / eV | 4.312 |
| E(T1) SA-CASSCF / eV | 2.579 |
| E(T2) SA-CASSCF / eV | 3.81 |
| f(S1) SA-CASSCF | 1.835696803 |
| f(S2) SA-CASSCF | 0.052673313 |
| E(S1) SC-NEVPT2 / eV | 3.47 |
| E(S2) SC-NEVPT2 / eV | 4.406 |
| E(T1) SC-NEVPT2 / eV | 2.928 |
| E(T2) SC-NEVPT2 / eV | 3.926 |
| f(S1) SC-NEVPT2 | 1.634653445 |
| f(S2) SC-NEVPT2 | 0.05381972 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LEPFET |
| SMILES | O=C1Nc2ccccc2N=C1C1=Nc2ccccc2N1 |
| InChI | InChI=1S/C15H10N4O/c20-15-13(16-9-5-1-4-8-12(9)19-15)14-17-10-6-2-3-7-11(10)18-14/h1-8H,(H,17,18)(H,19,20) |
| Molecular Formula | C15 H10 N4 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LEPFET&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* |