Published April 29, 2026
| Version v1.0
Dataset
Open
USOTUS
Description
Excited state energies, ORCA output file and optimised ground state geometry of USOTUS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2010.10.026 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.132 |
| E(S2) SA-CASSCF / eV | 4.509 |
| E(T1) SA-CASSCF / eV | 2.996 |
| E(T2) SA-CASSCF / eV | 4.042 |
| f(S1) SA-CASSCF | 1.551898137 |
| f(S2) SA-CASSCF | 0.265208832 |
| E(S1) SC-NEVPT2 / eV | 3.445 |
| E(S2) SC-NEVPT2 / eV | 3.633 |
| E(T1) SC-NEVPT2 / eV | 2.979 |
| E(T2) SC-NEVPT2 / eV | 3.504 |
| f(S1) SC-NEVPT2 | 1.294009938 |
| f(S2) SC-NEVPT2 | 0.213684929 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | USOTUS |
| SMILES | Fc1ccc(cc1)c1nc2cc(ccc2nc1C1=Nc2ccccc2N1)N(=O)=O |
| InChI | InChI=1S/C21H12FN5O2/c22-13-7-5-12(6-8-13)19-20(21-25-15-3-1-2-4-16(15)26-21)23-17-10-9-14(27(28)29)11-18(17)24-19/h1-11H,(H,25,26) |
| Molecular Formula | C21 H12 F1 N5 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=USOTUS&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* |