Published April 29, 2026
| Version v1.0
Dataset
Open
VIRHAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIRHAF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.6 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.17 |
| E(S2) SA-CASSCF / eV | 4.885 |
| E(T1) SA-CASSCF / eV | 3.234 |
| E(T2) SA-CASSCF / eV | 4.341 |
| f(S1) SA-CASSCF | 0.78328533 |
| f(S2) SA-CASSCF | 0.0390277 |
| E(S1) SC-NEVPT2 / eV | 3.918 |
| E(S2) SC-NEVPT2 / eV | 4.803 |
| E(T1) SC-NEVPT2 / eV | 3.217 |
| E(T2) SC-NEVPT2 / eV | 3.818 |
| f(S1) SC-NEVPT2 | 0.735904707 |
| f(S2) SC-NEVPT2 | 0.038372926 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIRHAF |
| SMILES | CN+ 1=C(c2ccccc2)C(=CC(C)=N+ (O- )O- )c2ccccc12 |
| InChI | InChI=1S/C18H16N2O2/c1-13(20(21)22)12-16-15-10-6-7-11-17(15)19(2)18(16)14-8-4-3-5-9-14/h3-12H,1-2H3 |
| Molecular Formula | C18 H16 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIRHAF&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* |