Published April 29, 2026
| Version v1.0
Dataset
Open
UPIDII
Description
Excited state energies, ORCA output file and optimised ground state geometry of UPIDII. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(67.6 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 | 4.211 |
| E(T1) SA-CASSCF / eV | 3.089 |
| E(T2) SA-CASSCF / eV | 3.626 |
| f(S1) SA-CASSCF | 1.179064233 |
| f(S2) SA-CASSCF | 0.058955347 |
| E(S1) SC-NEVPT2 / eV | 3.197 |
| E(S2) SC-NEVPT2 / eV | 3.538 |
| E(T1) SC-NEVPT2 / eV | 2.55 |
| E(T2) SC-NEVPT2 / eV | 3.463 |
| f(S1) SC-NEVPT2 | 0.908862887 |
| f(S2) SC-NEVPT2 | 0.049531165 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UPIDII |
| SMILES | CCCCCCCCN1C(=CC(C=C1C)=C1C(=O)c2ccccc2C1=O)C |
| InChI | InChI=1S/C24H29NO2/c1-4-5-6-7-8-11-14-25-17(2)15-19(16-18(25)3)22-23(26)20-12-9-10-13-21(20)24(22)27/h9-10,12-13,15-16H,4-8,11,14H2,1-3H3 |
| Molecular Formula | C24 H29 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UPIDII&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* |