Published April 29, 2026
| Version v1.0
Dataset
Open
GUZXOP
Description
Excited state energies, ORCA output file and optimised ground state geometry of GUZXOP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(14.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cmdc.200900525 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.69 |
| E(S2) SA-CASSCF / eV | 5.73 |
| E(T1) SA-CASSCF / eV | 3.477 |
| E(T2) SA-CASSCF / eV | 3.603 |
| f(S1) SA-CASSCF | 0.000430498 |
| f(S2) SA-CASSCF | 0.013212675 |
| E(S1) SC-NEVPT2 / eV | 3.957 |
| E(S2) SC-NEVPT2 / eV | 4.485 |
| E(T1) SC-NEVPT2 / eV | 3.832 |
| E(T2) SC-NEVPT2 / eV | 3.886 |
| f(S1) SC-NEVPT2 | 0.000461689 |
| f(S2) SC-NEVPT2 | 0.010340575 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GUZXOP |
| SMILES | NC(=S)NN1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C9H7N3O2S/c10-9(15)11-12-7(13)5-3-1-2-4-6(5)8(12)14/h1-4H,(H3,10,11,15) |
| Molecular Formula | C9 H7 N3 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GUZXOP&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* |