Published April 29, 2026
| Version v1.0
Dataset
Open
URATAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of URATAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811012888 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.925 |
| E(S2) SA-CASSCF / eV | 6.068 |
| E(T1) SA-CASSCF / eV | 3.057 |
| E(T2) SA-CASSCF / eV | 3.205 |
| f(S1) SA-CASSCF | 0.553304039 |
| f(S2) SA-CASSCF | 0.151204515 |
| E(S1) SC-NEVPT2 / eV | 4.675 |
| E(S2) SC-NEVPT2 / eV | 5.567 |
| E(T1) SC-NEVPT2 / eV | 3.018 |
| E(T2) SC-NEVPT2 / eV | 3.09 |
| f(S1) SC-NEVPT2 | 0.436557234 |
| f(S2) SC-NEVPT2 | 0.138711362 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | URATAJ |
| SMILES | COc1cc(OC)cc(C=Cc2ccc(cc2)c2ccc(C=Cc3cc(OC)cc(OC)c3)cc2)c1 |
| InChI | InChI=1S/C32H30O4/c1-33-29-17-25(18-30(21-29)34-2)7-5-23-9-13-27(14-10-23)28-15-11-24(12-16-28)6-8-26-19-31(35-3)22-32(20-26)36-4/h5-22H,1-4H3 |
| Molecular Formula | C32 H30 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=URATAJ&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* |