Published April 29, 2026
| Version v1.0
Dataset
Open
FUFZUB
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUFZUB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270100010180 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.924 |
| E(S2) SA-CASSCF / eV | 5.493 |
| E(T1) SA-CASSCF / eV | 3.261 |
| E(T2) SA-CASSCF / eV | 3.801 |
| f(S1) SA-CASSCF | 2.37e-05 |
| f(S2) SA-CASSCF | 0.782862577 |
| E(S1) SC-NEVPT2 / eV | 4.117 |
| E(S2) SC-NEVPT2 / eV | 4.2 |
| E(T1) SC-NEVPT2 / eV | 3.131 |
| E(T2) SC-NEVPT2 / eV | 4.049 |
| f(S1) SC-NEVPT2 | 2.49e-05 |
| f(S2) SC-NEVPT2 | 0.598698507 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUFZUB |
| SMILES | CN(CCO)c1ccc(cc1)C=NNC(N)=S |
| InChI | InChI=1S/C11H16N4OS/c1-15(6-7-16)10-4-2-9(3-5-10)8-13-14-11(12)17/h2-5,8,16H,6-7H2,1H3,(H3,12,14,17) |
| Molecular Formula | C11 H16 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUFZUB&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* |