Published April 29, 2026
| Version v1.0
Dataset
Open
DIGVIZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIGVIZ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.3987/COM-06-10877 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.233 |
| E(S2) SA-CASSCF / eV | 6.035 |
| E(T1) SA-CASSCF / eV | 3.422 |
| E(T2) SA-CASSCF / eV | 3.772 |
| f(S1) SA-CASSCF | 0.000230389 |
| f(S2) SA-CASSCF | 0.839747877 |
| E(S1) SC-NEVPT2 / eV | 3.97 |
| E(S2) SC-NEVPT2 / eV | 4.501 |
| E(T1) SC-NEVPT2 / eV | 3.2 |
| E(T2) SC-NEVPT2 / eV | 4.143 |
| f(S1) SC-NEVPT2 | 0.000244992 |
| f(S2) SC-NEVPT2 | 0.552510936 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIGVIZ |
| SMILES | Cc1ccc(NN=C2C(=NN(C(N)=S)C2(O)C(F)(F)F)C)cc1 |
| InChI | InChI=1S/C13H14F3N5OS/c1-7-3-5-9(6-4-7)18-19-10-8(2)20-21(11(17)23)12(10,22)13(14,15)16/h3-6,18,22H,1-2H3,(H2,17,23) |
| Molecular Formula | C13 H14 F3 N5 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIGVIZ&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* |