Published April 29, 2026
| Version v1.0
Dataset
Open
FUBGUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUBGUG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc13n812 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.505 |
| E(S2) SA-CASSCF / eV | 6.863 |
| E(T1) SA-CASSCF / eV | 3.452 |
| E(T2) SA-CASSCF / eV | 4.438 |
| f(S1) SA-CASSCF | 0.007694972 |
| f(S2) SA-CASSCF | 0.075701721 |
| E(S1) SC-NEVPT2 / eV | 4.887 |
| E(S2) SC-NEVPT2 / eV | 6.064 |
| E(T1) SC-NEVPT2 / eV | 4.018 |
| E(T2) SC-NEVPT2 / eV | 4.503 |
| f(S1) SC-NEVPT2 | 0.008348992 |
| f(S2) SC-NEVPT2 | 0.066885681 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUBGUG |
| SMILES | CSC1=NN=C(C)N1N1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C12H10N4O2S/c1-7-13-14-12(19-2)15(7)16-10(17)8-5-3-4-6-9(8)11(16)18/h3-6H,1-2H3 |
| Molecular Formula | C12 H10 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUBGUG&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* |