Published April 29, 2026
| Version v1.0
Dataset
Open
UNEWUF01
Description
Excited state energies, ORCA output file and optimised ground state geometry of UNEWUF01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(39.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg025610k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.952 |
| E(S2) SA-CASSCF / eV | 5.964 |
| E(T1) SA-CASSCF / eV | 3.124 |
| E(T2) SA-CASSCF / eV | 4.488 |
| f(S1) SA-CASSCF | 1.14368306 |
| f(S2) SA-CASSCF | 0.09158483 |
| E(S1) SC-NEVPT2 / eV | 3.524 |
| E(S2) SC-NEVPT2 / eV | 4.425 |
| E(T1) SC-NEVPT2 / eV | 2.787 |
| E(T2) SC-NEVPT2 / eV | 3.879 |
| f(S1) SC-NEVPT2 | 0.813781313 |
| f(S2) SC-NEVPT2 | 0.067953416 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UNEWUF01 |
| SMILES | CC(=O)C(=NNc1ccccc1Cl)C(=O)Nc1ccccc1C |
| InChI | InChI=1S/C17H16ClN3O2/c1-11-7-3-5-9-14(11)19-17(23)16(12(2)22)21-20-15-10-6-4-8-13(15)18/h3-10,20H,1-2H3,(H,19,23) |
| Molecular Formula | C17 H16 Cl1 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UNEWUF01&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* |