Published April 29, 2026
| Version v1.0
Dataset
Open
BICQIQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BICQIQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(151.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jacs.8b04795 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.199 |
| E(S2) SA-CASSCF / eV | 5.519 |
| E(T1) SA-CASSCF / eV | 3.832 |
| E(T2) SA-CASSCF / eV | 4.172 |
| f(S1) SA-CASSCF | 0.066858363 |
| f(S2) SA-CASSCF | 0.001702045 |
| E(S1) SC-NEVPT2 / eV | 2.834 |
| E(S2) SC-NEVPT2 / eV | 3.518 |
| E(T1) SC-NEVPT2 / eV | 3.063 |
| E(T2) SC-NEVPT2 / eV | 3.54 |
| f(S1) SC-NEVPT2 | 0.045130365 |
| f(S2) SC-NEVPT2 | 0.001084926 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BICQIQ |
| SMILES | CC(C)(C(=O)c1ccc(cc1)N1c2ccccc2Oc2ccccc12)C(=O)c1ccc(cc1)N1c2ccccc2Oc2ccccc12 |
| InChI | InChI=1S/C41H30N2O4/c1-41(2,39(44)27-19-23-29(24-20-27)42-31-11-3-7-15-35(31)46-36-16-8-4-12-32(36)42)40(45)28-21-25-30(26-22-28)43-33-13-5-9-17-37(33)47-38-18-10-6-14-34(38)43/h3-26H,1-2H3 |
| Molecular Formula | C41 H30 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BICQIQ&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* |