Published April 29, 2026
| Version v1.0
Dataset
Open
DIHBAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIHBAA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acsomega.8b00583 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.383 |
| E(S2) SA-CASSCF / eV | 5.15 |
| E(T1) SA-CASSCF / eV | 2.976 |
| E(T2) SA-CASSCF / eV | 4.175 |
| f(S1) SA-CASSCF | 0.02576255 |
| f(S2) SA-CASSCF | 0.688806606 |
| E(S1) SC-NEVPT2 / eV | 3.65 |
| E(S2) SC-NEVPT2 / eV | 3.828 |
| E(T1) SC-NEVPT2 / eV | 2.704 |
| E(T2) SC-NEVPT2 / eV | 3.678 |
| f(S1) SC-NEVPT2 | 0.022499343 |
| f(S2) SC-NEVPT2 | 0.488254502 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIHBAA |
| SMILES | CC(C)(C)c1cc2c(cc3c(cc(c4ccccc4)c4cc(c5ccc(C=O)cc5)c(c1)c2c34)c1ccccc1)c1ccc(C=O)cc1 |
| InChI | InChI=1S/C46H34O2/c1-46(2,3)35-22-40-38(33-18-14-29(27-47)15-19-33)25-42-36(31-10-6-4-7-11-31)24-37(32-12-8-5-9-13-32)43-26-39(41(23-35)44(40)45(42)43)34-20-16-30(28-48)17-21-34/h4-28H,1-3H3 |
| Molecular Formula | C46 H34 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIHBAA&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* |