Published April 29, 2026
| Version v1.0
Dataset
Open
TIBFUI
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIBFUI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S2056989018006527 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.013 |
| E(S2) SA-CASSCF / eV | 5.313 |
| E(T1) SA-CASSCF / eV | 3.144 |
| E(T2) SA-CASSCF / eV | 3.377 |
| f(S1) SA-CASSCF | 0.183357706 |
| f(S2) SA-CASSCF | 0.005580732 |
| E(S1) SC-NEVPT2 / eV | 3.292 |
| E(S2) SC-NEVPT2 / eV | 3.475 |
| E(T1) SC-NEVPT2 / eV | 2.106 |
| E(T2) SC-NEVPT2 / eV | 3.141 |
| f(S1) SC-NEVPT2 | 0.120418228 |
| f(S2) SC-NEVPT2 | 0.003649923 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIBFUI |
| SMILES | O=C(C=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1)c1c2ccccc2cc2ccccc12 |
| InChI | InChI=1S/C35H25NO/c37-34(35-32-17-9-7-11-27(32)25-28-12-8-10-18-33(28)35)24-21-26-19-22-31(23-20-26)36(29-13-3-1-4-14-29)30-15-5-2-6-16-30/h1-25H |
| Molecular Formula | C35 H25 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIBFUI&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* |