Published April 29, 2026
| Version v1.0
Dataset
Open
TUQJIZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUQJIZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(25.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b98859c990d0b0ee6837dfafc9719ce7
|
25.5 MB | Download |
|
md5:64d737f1469dd0aa0ea79d78ff98f5f5
|
1.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810019240 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.928 |
| E(S2) SA-CASSCF / eV | 5.197 |
| E(T1) SA-CASSCF / eV | 3.641 |
| E(T2) SA-CASSCF / eV | 3.805 |
| f(S1) SA-CASSCF | 0.000180947 |
| f(S2) SA-CASSCF | 0.67509352 |
| E(S1) SC-NEVPT2 / eV | 3.717 |
| E(S2) SC-NEVPT2 / eV | 3.772 |
| E(T1) SC-NEVPT2 / eV | 3.472 |
| E(T2) SC-NEVPT2 / eV | 3.662 |
| f(S1) SC-NEVPT2 | 0.000171211 |
| f(S2) SC-NEVPT2 | 0.489939005 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUQJIZ |
| SMILES | CC(=NNC(N)=S)C1=Cc2cc(Br)ccc2OC1=O |
| InChI | InChI=1S/C12H10BrN3O2S/c1-6(15-16-12(14)19)9-5-7-4-8(13)2-3-10(7)18-11(9)17/h2-5H,1H3,(H3,14,16,19) |
| Molecular Formula | C12 H10 Br1 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUQJIZ&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* |