Published April 29, 2026
| Version v1.0
Dataset
Open
BITSAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of BITSAA. Full dataset available here: BenchmarkSet1500.csv.
Files
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(49.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.dyepig.2012.05.024 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.113 |
| E(S2) SA-CASSCF / eV | 4.357 |
| E(T1) SA-CASSCF / eV | 2.653 |
| E(T2) SA-CASSCF / eV | 4.1 |
| f(S1) SA-CASSCF | 1.473747425 |
| f(S2) SA-CASSCF | 0.159710687 |
| E(S1) SC-NEVPT2 / eV | 3.326 |
| E(S2) SC-NEVPT2 / eV | 3.668 |
| E(T1) SC-NEVPT2 / eV | 2.574 |
| E(T2) SC-NEVPT2 / eV | 3.524 |
| f(S1) SC-NEVPT2 | 1.191607146 |
| f(S2) SC-NEVPT2 | 0.13446152 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BITSAA |
| SMILES | O=N(=O)c1ccc(cc1)C=C(C#N)C1=Nc2ccccc2N1c1ccccc1 |
| InChI | InChI=1S/C22H14N4O2/c23-15-17(14-16-10-12-19(13-11-16)26(27)28)22-24-20-8-4-5-9-21(20)25(22)18-6-2-1-3-7-18/h1-14H |
| Molecular Formula | C22 H14 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BITSAA&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* |