Published April 29, 2026
| Version v1.0
Dataset
Open
HIFPUJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIFPUJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(107.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo4005553 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.58 |
| E(S2) SA-CASSCF / eV | 6.446 |
| E(T1) SA-CASSCF / eV | 3.226 |
| E(T2) SA-CASSCF / eV | 3.926 |
| f(S1) SA-CASSCF | 0.796043011 |
| f(S2) SA-CASSCF | 0.068540565 |
| E(S1) SC-NEVPT2 / eV | 3.483 |
| E(S2) SC-NEVPT2 / eV | 5.939 |
| E(T1) SC-NEVPT2 / eV | 3.201 |
| E(T2) SC-NEVPT2 / eV | 3.488 |
| f(S1) SC-NEVPT2 | 0.49686575 |
| f(S2) SC-NEVPT2 | 0.063148204 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIFPUJ |
| SMILES | CC1(CC(=CCc2ccccc2)C(=CN1c1ccc(cc1)N(=O)=O)C(=O)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C33H28N2O3/c1-33(28-15-9-4-10-16-28)23-27(18-17-25-11-5-2-6-12-25)31(32(36)26-13-7-3-8-14-26)24-34(33)29-19-21-30(22-20-29)35(37)38/h2-16,18-22,24H,17,23H2,1H3 |
| Molecular Formula | C33 H28 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIFPUJ&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* |