Published April 29, 2026
| Version v1.0
Dataset
Open
OTUPOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of OTUPOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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(100.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om2000597 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.641 |
| E(S2) SA-CASSCF / eV | 5.003 |
| E(T1) SA-CASSCF / eV | 3.245 |
| E(T2) SA-CASSCF / eV | 3.776 |
| f(S1) SA-CASSCF | 0.183034353 |
| f(S2) SA-CASSCF | 1.071680204 |
| E(S1) SC-NEVPT2 / eV | 3.181 |
| E(S2) SC-NEVPT2 / eV | 3.489 |
| E(T1) SC-NEVPT2 / eV | 2.787 |
| E(T2) SC-NEVPT2 / eV | 3.009 |
| f(S1) SC-NEVPT2 | 0.125478446 |
| f(S2) SC-NEVPT2 | 0.747347965 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OTUPOJ |
| SMILES | Cc1cc(C)c(B2c3cc(ccc3C=Cc3ccc(cc23)c2ccccc2)c2ccccc2)c(C)c1 |
| InChI | InChI=1S/C35H29B/c1-24-20-25(2)35(26(3)21-24)36-33-22-31(27-10-6-4-7-11-27)18-16-29(33)14-15-30-17-19-32(23-34(30)36)28-12-8-5-9-13-28/h4-23H,1-3H3 |
| Molecular Formula | C35 H29 B1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OTUPOJ&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* |