Published April 29, 2026
| Version v1.0
Dataset
Open
TIPHOR
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIPHOR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201300665 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.619 |
| E(S2) SA-CASSCF / eV | 5.908 |
| E(T1) SA-CASSCF / eV | 3.967 |
| E(T2) SA-CASSCF / eV | 4.261 |
| f(S1) SA-CASSCF | 0.241867007 |
| f(S2) SA-CASSCF | 0.181847816 |
| E(S1) SC-NEVPT2 / eV | 4.411 |
| E(S2) SC-NEVPT2 / eV | 4.688 |
| E(T1) SC-NEVPT2 / eV | 2.821 |
| E(T2) SC-NEVPT2 / eV | 4.459 |
| f(S1) SC-NEVPT2 | 0.189854627 |
| f(S2) SC-NEVPT2 | 0.144308989 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIPHOR |
| SMILES | CN(C)c1ccnH+ cc1c1cccc2cccc(C(=O)O- )c12 |
| InChI | InChI=1S/C18H16N2O2/c1-20(2)16-9-10-19-11-15(16)13-7-3-5-12-6-4-8-14(17(12)13)18(21)22/h3-11H,1-2H3,(H,21,22) |
| Molecular Formula | C18 H16 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIPHOR&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* |