Published April 29, 2026
| Version v1.0
Dataset
Open
SOYFUH
Description
Excited state energies, ORCA output file and optimised ground state geometry of SOYFUH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f5d9876e82115b1982581dfee293327a
|
17.0 MB | Download |
|
md5:3c70a4f9863b717e8c092dc915b9c4c8
|
990 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p19920000611 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.952 |
| E(S2) SA-CASSCF / eV | 5.224 |
| E(T1) SA-CASSCF / eV | 1.527 |
| E(T2) SA-CASSCF / eV | 3.823 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 1.7716695 |
| E(S1) SC-NEVPT2 / eV | 2.997 |
| E(S2) SC-NEVPT2 / eV | 3.658 |
| E(T1) SC-NEVPT2 / eV | 1.468 |
| E(T2) SC-NEVPT2 / eV | 3.718 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 1.016613397 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SOYFUH |
| SMILES | BrC1=CC(C(=CC1=C(C#N)C#N)Br)=C(C#N)C#N |
| InChI | InChI=1S/C12H2Br2N4/c13-11-1-9(7(3-15)4-16)12(14)2-10(11)8(5-17)6-18/h1-2H |
| Molecular Formula | C12 H2 Br2 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SOYFUH&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* |