Published April 29, 2026
| Version v1.0
Dataset
Open
BOLPID
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOLPID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201402271 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.919 |
| E(S2) SA-CASSCF / eV | 5.618 |
| E(T1) SA-CASSCF / eV | 2.92 |
| E(T2) SA-CASSCF / eV | 3.627 |
| f(S1) SA-CASSCF | 3.475558367 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 3.061 |
| E(S2) SC-NEVPT2 / eV | 4.643 |
| E(T1) SC-NEVPT2 / eV | 2.594 |
| E(T2) SC-NEVPT2 / eV | 3.346 |
| f(S1) SC-NEVPT2 | 2.162982614 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOLPID |
| SMILES | COc1cc(C#Cc2ccc(cc2)C=NC2CCCCC2)c(OC)cc1C#Cc1ccc(cc1)C=NC1CCCCC1 |
| InChI | InChI=1S/C38H40N2O2/c1-41-37-25-34(24-22-30-15-19-32(20-16-30)28-40-36-11-7-4-8-12-36)38(42-2)26-33(37)23-21-29-13-17-31(18-14-29)27-39-35-9-5-3-6-10-35/h13-20,25-28,35-36H,3-12H2,1-2H3 |
| Molecular Formula | C38 H40 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOLPID&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* |