Published April 29, 2026
| Version v1.0
Dataset
Open
HEYJED
Description
Excited state energies, ORCA output file and optimised ground state geometry of HEYJED. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(22.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d936c3c74a4817eb47d4ceae2bfbcc40
|
22.7 MB | Download |
|
md5:d98cf48b8d2bb01c414b5c4496987fb5
|
1.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201800613 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.55 |
| E(S2) SA-CASSCF / eV | 5.6 |
| E(T1) SA-CASSCF / eV | 3.401 |
| E(T2) SA-CASSCF / eV | 4.019 |
| f(S1) SA-CASSCF | 0.014078601 |
| f(S2) SA-CASSCF | 0.64545914 |
| E(S1) SC-NEVPT2 / eV | 3.778 |
| E(S2) SC-NEVPT2 / eV | 4.699 |
| E(T1) SC-NEVPT2 / eV | 3.647 |
| E(T2) SC-NEVPT2 / eV | 3.853 |
| f(S1) SC-NEVPT2 | 0.014540948 |
| f(S2) SC-NEVPT2 | 0.435475299 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HEYJED |
| SMILES | Oc1c(Br)cc(cc1Br)N=CC1=CC=C(S1)N(=O)=O |
| InChI | InChI=1S/C11H6Br2N2O3S/c12-8-3-6(4-9(13)11(8)16)14-5-7-1-2-10(19-7)15(17)18/h1-5,16H |
| Molecular Formula | C11 H6 Br2 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEYJED&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* |