Published April 29, 2026
| Version v1.0
Dataset
Open
NOHTUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOHTUA. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.2008.0042 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.793 |
| E(S2) SA-CASSCF / eV | 5.916 |
| E(T1) SA-CASSCF / eV | 2.451 |
| E(T2) SA-CASSCF / eV | 4.64 |
| f(S1) SA-CASSCF | 1.177733521 |
| f(S2) SA-CASSCF | 8.22e-06 |
| E(S1) SC-NEVPT2 / eV | 2.994 |
| E(S2) SC-NEVPT2 / eV | 4.193 |
| E(T1) SC-NEVPT2 / eV | 2.205 |
| E(T2) SC-NEVPT2 / eV | 4.334 |
| f(S1) SC-NEVPT2 | 0.735722317 |
| f(S2) SC-NEVPT2 | 5.83e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOHTUA |
| SMILES | FC(F)(F)c1ccc2SC(C(=O)Nc2c1)=C1Sc2ccc(cc2NC1=O)C(F)(F)F |
| InChI | InChI=1S/C18H8F6N2O2S2/c19-17(20,21)7-1-3-11-9(5-7)25-15(27)13(29-11)14-16(28)26-10-6-8(18(22,23)24)2-4-12(10)30-14/h1-6H,(H,25,27)(H,26,28) |
| Molecular Formula | C18 H8 F6 N2 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOHTUA&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* |