Published April 29, 2026
| Version v1.0
Dataset
Open
WODYIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of WODYIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp7117373 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.226 |
| E(S2) SA-CASSCF / eV | 5.343 |
| E(T1) SA-CASSCF / eV | 2.93 |
| E(T2) SA-CASSCF / eV | 4.086 |
| f(S1) SA-CASSCF | 0.437033003 |
| f(S2) SA-CASSCF | 0.208320271 |
| E(S1) SC-NEVPT2 / eV | 2.939 |
| E(S2) SC-NEVPT2 / eV | 3.982 |
| E(T1) SC-NEVPT2 / eV | 2.641 |
| E(T2) SC-NEVPT2 / eV | 3.578 |
| f(S1) SC-NEVPT2 | 0.303931622 |
| f(S2) SC-NEVPT2 | 0.155242085 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WODYIY |
| SMILES | O=C1c2cc(ccc2c2ccc(cc12)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C49H34N2O/c52-49-47-33-37(35-21-27-43(28-22-35)50(39-13-5-1-6-14-39)40-15-7-2-8-16-40)25-31-45(47)46-32-26-38(34-48(46)49)36-23-29-44(30-24-36)51(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H |
| Molecular Formula | C49 H34 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WODYIY&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* |