Published April 29, 2026
| Version v1.0
Dataset
Open
HEYJAZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of HEYJAZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d13c118790af4c4ed2e7cd67bccb29f7
|
26.2 MB | Download |
|
md5:8f3c401e46f74afed8ff8e1ba7cce16a
|
1.5 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 | 4.946 |
| E(S2) SA-CASSCF / eV | 5.433 |
| E(T1) SA-CASSCF / eV | 2.659 |
| E(T2) SA-CASSCF / eV | 4.004 |
| f(S1) SA-CASSCF | 0.426861141 |
| f(S2) SA-CASSCF | 0.469045564 |
| E(S1) SC-NEVPT2 / eV | 3.99 |
| E(S2) SC-NEVPT2 / eV | 4.395 |
| E(T1) SC-NEVPT2 / eV | 2.709 |
| E(T2) SC-NEVPT2 / eV | 3.523 |
| f(S1) SC-NEVPT2 | 0.34438659 |
| f(S2) SC-NEVPT2 | 0.379473176 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HEYJAZ |
| SMILES | Cc1cc(cc(C)c1O)N=CC1=CC=C(S1)N(=O)=O |
| InChI | InChI=1S/C13H12N2O3S/c1-8-5-10(6-9(2)13(8)16)14-7-11-3-4-12(19-11)15(17)18/h3-7,16H,1-2H3 |
| Molecular Formula | C13 H12 N2 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEYJAZ&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* |