Published April 29, 2026
| Version v1.0
Dataset
Open
ICOBOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of ICOBOS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja0566477 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.631 |
| E(S2) SA-CASSCF / eV | 4.663 |
| E(T1) SA-CASSCF / eV | 2.49 |
| E(T2) SA-CASSCF / eV | 3.24 |
| f(S1) SA-CASSCF | 0.00370545 |
| f(S2) SA-CASSCF | 1.456936179 |
| E(S1) SC-NEVPT2 / eV | 2.925 |
| E(S2) SC-NEVPT2 / eV | 3.206 |
| E(T1) SC-NEVPT2 / eV | 2.18 |
| E(T2) SC-NEVPT2 / eV | 2.725 |
| f(S1) SC-NEVPT2 | 0.002984876 |
| f(S2) SC-NEVPT2 | 1.001646733 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ICOBOS |
| SMILES | FC(F)(F)c1cc(cc(c1)C(F)(F)F)C#CC(C#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=C1c2ccccc2c2ccccc12 |
| InChI | InChI=1S/C34H14F12/c35-31(36,37)22-13-19(14-23(17-22)32(38,39)40)9-11-21(30-28-7-3-1-5-26(28)27-6-2-4-8-29(27)30)12-10-20-15-24(33(41,42)43)18-25(16-20)34(44,45)46/h1-8,13-18H |
| Molecular Formula | C34 H14 F12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ICOBOS&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* |