Published April 29, 2026
| Version v1.0
Dataset
Open
TOZZOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOZZOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol503225s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.335 |
| E(S2) SA-CASSCF / eV | 4.417 |
| E(T1) SA-CASSCF / eV | 3.221 |
| E(T2) SA-CASSCF / eV | 4.412 |
| f(S1) SA-CASSCF | 0.082033885 |
| f(S2) SA-CASSCF | 0.001262337 |
| E(S1) SC-NEVPT2 / eV | 3.418 |
| E(S2) SC-NEVPT2 / eV | 3.851 |
| E(T1) SC-NEVPT2 / eV | 3.372 |
| E(T2) SC-NEVPT2 / eV | 3.844 |
| f(S1) SC-NEVPT2 | 0.084083877 |
| f(S2) SC-NEVPT2 | 0.001100545 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOZZOZ |
| SMILES | COc1ccc(cc1)C(C1=C(O- )OC(C)(C)OC1=O)C(F)(F)P+ (c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C33H29F2O5P/c1-32(2)39-30(36)28(31(37)40-32)29(23-19-21-24(38-3)22-20-23)33(34,35)41(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-22,29H,1-3H3 |
| Molecular Formula | C33 H29 F2 O5 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOZZOZ&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* |