Published April 29, 2026
| Version v1.0
Dataset
Open
IBISAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of IBISAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(41.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b7b33909d80ed1b4381e4a8f7ac165eb
|
41.3 MB | Download |
|
md5:babf145c477bee44a24cd3a2d4cd4593
|
2.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b401867m (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.627 |
| E(S2) SA-CASSCF / eV | 5.704 |
| E(T1) SA-CASSCF / eV | 3.365 |
| E(T2) SA-CASSCF / eV | 4.474 |
| f(S1) SA-CASSCF | 0.004874647 |
| f(S2) SA-CASSCF | 1.871592349 |
| E(S1) SC-NEVPT2 / eV | 3.348 |
| E(S2) SC-NEVPT2 / eV | 3.372 |
| E(T1) SC-NEVPT2 / eV | 2.98 |
| E(T2) SC-NEVPT2 / eV | 3.125 |
| f(S1) SC-NEVPT2 | 0.002921105 |
| f(S2) SC-NEVPT2 | 1.098602694 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IBISAO |
| SMILES | Cc1nc(C#Cc2ccccc2)c(C)nc1C#Cc1ccccc1 |
| InChI | InChI=1S/C22H16N2/c1-17-21(15-13-19-9-5-3-6-10-19)24-18(2)22(23-17)16-14-20-11-7-4-8-12-20/h3-12H,1-2H3 |
| Molecular Formula | C22 H16 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IBISAO&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* |