Published April 29, 2026
| Version v1.0
Dataset
Open
VIVQAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIVQAT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(39.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b712008g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.604 |
| E(S2) SA-CASSCF / eV | 7.335 |
| E(T1) SA-CASSCF / eV | 3.57 |
| E(T2) SA-CASSCF / eV | 4.575 |
| f(S1) SA-CASSCF | 0.009641144 |
| f(S2) SA-CASSCF | 0.130963433 |
| E(S1) SC-NEVPT2 / eV | 4.996 |
| E(S2) SC-NEVPT2 / eV | 6.429 |
| E(T1) SC-NEVPT2 / eV | 4.129 |
| E(T2) SC-NEVPT2 / eV | 4.599 |
| f(S1) SC-NEVPT2 | 0.010463079 |
| f(S2) SC-NEVPT2 | 0.114785966 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIVQAT |
| SMILES | CC(C)N(Cc1cc(ccc1B(O)O)C(F)(F)F)C(C)C |
| InChI | InChI=1S/C14H21BF3NO2/c1-9(2)19(10(3)4)8-11-7-12(14(16,17)18)5-6-13(11)15(20)21/h5-7,9-10,20-21H,8H2,1-4H3 |
| Molecular Formula | C14 H21 B1 F3 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIVQAT&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* |