Published April 29, 2026
| Version v1.0
Dataset
Open
SIFJOG02
Description
Excited state energies, ORCA output file and optimised ground state geometry of SIFJOG02. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/pola.20441 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.038 |
| E(S2) SA-CASSCF / eV | 5.425 |
| E(T1) SA-CASSCF / eV | 3.488 |
| E(T2) SA-CASSCF / eV | 4.127 |
| f(S1) SA-CASSCF | 2.092365229 |
| f(S2) SA-CASSCF | 6.2e-08 |
| E(S1) SC-NEVPT2 / eV | 3.857 |
| E(S2) SC-NEVPT2 / eV | 4.467 |
| E(T1) SC-NEVPT2 / eV | 2.905 |
| E(T2) SC-NEVPT2 / eV | 3.475 |
| f(S1) SC-NEVPT2 | 1.602074296 |
| f(S2) SC-NEVPT2 | 5.1e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SIFJOG02 |
| SMILES | c1ccc2ncc(cc2c1)C#CC#Cc1cnc2ccccc2c1 |
| InChI | InChI=1S/C22H12N2/c1(7-17-13-19-9-3-5-11-21(19)23-15-17)2-8-18-14-20-10-4-6-12-22(20)24-16-18/h3-6,9-16H |
| Molecular Formula | C22 H12 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SIFJOG02&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* |