Published April 29, 2026
| Version v1.0
Dataset
Open
NOVXUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of NOVXUT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201405418 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.045 |
| E(S2) SA-CASSCF / eV | 1.501 |
| E(T1) SA-CASSCF / eV | 0.862 |
| E(T2) SA-CASSCF / eV | 1.086 |
| f(S1) SA-CASSCF | 0.016372902 |
| f(S2) SA-CASSCF | 0.433428413 |
| E(S1) SC-NEVPT2 / eV | 1.918 |
| E(S2) SC-NEVPT2 / eV | 2.754 |
| E(T1) SC-NEVPT2 / eV | 2.577 |
| E(T2) SC-NEVPT2 / eV | 2.898 |
| f(S1) SC-NEVPT2 | 0.043151442 |
| f(S2) SC-NEVPT2 | 0.553778489 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NOVXUT |
| SMILES | CC(C)(C)NH+ =C(Oc1c(c(c(c- 1C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(=NC(C)(C)C)C#N |
| InChI | InChI=1S/C20H18F12N3O/c1-15(2,3)34-8(7-33)14(35-16(4,5)6)36-13-11(19(27,28)29)9(17(21,22)23)10(18(24,25)26)12(13)20(30,31)32/h1-6H3/q-1/p+1 |
| Molecular Formula | C20 H19 F12 N3 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NOVXUT&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* |