Published April 29, 2026
| Version v1.0
Dataset
Open
TUPPIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUPPIF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp306103a (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.978 |
| E(S2) SA-CASSCF / eV | 5.094 |
| E(T1) SA-CASSCF / eV | 2.561 |
| E(T2) SA-CASSCF / eV | 3.514 |
| f(S1) SA-CASSCF | 2.451573478 |
| f(S2) SA-CASSCF | 0.006668929 |
| E(S1) SC-NEVPT2 / eV | 3.192 |
| E(S2) SC-NEVPT2 / eV | 4.222 |
| E(T1) SC-NEVPT2 / eV | 2.209 |
| E(T2) SC-NEVPT2 / eV | 3.218 |
| f(S1) SC-NEVPT2 | 1.571817473 |
| f(S2) SC-NEVPT2 | 0.005527858 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUPPIF |
| SMILES | C(=CC=Cc1cccc2ccccc12)C=Cc1cccc2ccccc12 |
| InChI | InChI=1S/C26H20/c1(3-11-21-15-9-17-23-13-5-7-19-25(21)23)2-4-12-22-16-10-18-24-14-6-8-20-26(22)24/h1-20H |
| Molecular Formula | C26 H20 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUPPIF&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* |