Published April 29, 2026
| Version v1.0
Dataset
Open
FAKVOC
Description
Excited state energies, ORCA output file and optimised ground state geometry of FAKVOC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p29860001969 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.491 |
| E(S2) SA-CASSCF / eV | 5.38 |
| E(T1) SA-CASSCF / eV | 3.939 |
| E(T2) SA-CASSCF / eV | 4.062 |
| f(S1) SA-CASSCF | 4.98e-05 |
| f(S2) SA-CASSCF | 0.888811064 |
| E(S1) SC-NEVPT2 / eV | 3.685 |
| E(S2) SC-NEVPT2 / eV | 4.134 |
| E(T1) SC-NEVPT2 / eV | 3.398 |
| E(T2) SC-NEVPT2 / eV | 3.451 |
| f(S1) SC-NEVPT2 | 4.09e-05 |
| f(S2) SC-NEVPT2 | 0.682942875 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FAKVOC |
| SMILES | CN(C)c1ccc(Nc2ccc(cn2)N(=O)=O)cc1 |
| InChI | InChI=1S/C13H14N4O2/c1-16(2)11-5-3-10(4-6-11)15-13-8-7-12(9-14-13)17(18)19/h3-9H,1-2H3,(H,14,15) |
| Molecular Formula | C13 H14 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAKVOC&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* |