Published April 29, 2026
| Version v1.0
Dataset
Open
UPIDEE
Description
Excited state energies, ORCA output file and optimised ground state geometry of UPIDEE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(44.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6TC01877G (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.148 |
| E(S2) SA-CASSCF / eV | 4.217 |
| E(T1) SA-CASSCF / eV | 3.084 |
| E(T2) SA-CASSCF / eV | 3.634 |
| f(S1) SA-CASSCF | 1.179492464 |
| f(S2) SA-CASSCF | 0.058746278 |
| E(S1) SC-NEVPT2 / eV | 3.193 |
| E(S2) SC-NEVPT2 / eV | 3.538 |
| E(T1) SC-NEVPT2 / eV | 2.547 |
| E(T2) SC-NEVPT2 / eV | 3.463 |
| f(S1) SC-NEVPT2 | 0.90808514 |
| f(S2) SC-NEVPT2 | 0.049288912 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UPIDEE |
| SMILES | CCCCN1C(=CC(C=C1C)=C1C(=O)c2ccccc2C1=O)C |
| InChI | InChI=1S/C20H21NO2/c1-4-5-10-21-13(2)11-15(12-14(21)3)18-19(22)16-8-6-7-9-17(16)20(18)23/h6-9,11-12H,4-5,10H2,1-3H3 |
| Molecular Formula | C20 H21 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UPIDEE&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* |