Published April 29, 2026
| Version v1.0
Dataset
Open
PELHET
Description
Excited state energies, ORCA output file and optimised ground state geometry of PELHET. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-1992-26251 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.539 |
| E(S2) SA-CASSCF / eV | 6.018 |
| E(T1) SA-CASSCF / eV | 2.683 |
| E(T2) SA-CASSCF / eV | 4.205 |
| f(S1) SA-CASSCF | 1e-09 |
| f(S2) SA-CASSCF | 0.117190288 |
| E(S1) SC-NEVPT2 / eV | 2.533 |
| E(S2) SC-NEVPT2 / eV | 4.137 |
| E(T1) SC-NEVPT2 / eV | 1.996 |
| E(T2) SC-NEVPT2 / eV | 3.355 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.080566445 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PELHET |
| SMILES | CC(C)(C)N1C(=O)N2N=C3N(N=C2C1=O)C(=O)N(C3=O)C(C)(C)C |
| InChI | InChI=1S/C14H18N6O4/c1-13(2,3)17-9(21)7-15-20-8(16-19(7)11(17)23)10(22)18(12(20)24)14(4,5)6/h1-6H3 |
| Molecular Formula | C14 H18 N6 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PELHET&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* |