Published April 29, 2026
| Version v1.0
Dataset
Open
ONABAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of ONABAH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(27.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:cc3c6a1a259cb9199ed9010260b42ba9
|
27.7 MB | Download |
|
md5:578851e6d8ec09227a6858a76450e6c0
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-010-9836-1 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.362 |
| E(S2) SA-CASSCF / eV | 5.858 |
| E(T1) SA-CASSCF / eV | 3.337 |
| E(T2) SA-CASSCF / eV | 4.101 |
| f(S1) SA-CASSCF | 0.145519874 |
| f(S2) SA-CASSCF | 0.639229706 |
| E(S1) SC-NEVPT2 / eV | 4.081 |
| E(S2) SC-NEVPT2 / eV | 4.373 |
| E(T1) SC-NEVPT2 / eV | 3.517 |
| E(T2) SC-NEVPT2 / eV | 4.164 |
| f(S1) SC-NEVPT2 | 0.13614701 |
| f(S2) SC-NEVPT2 | 0.477158612 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ONABAH |
| SMILES | O=N(=O)c1ccccc1NC1=NN=C(O1)c1ccccc1 |
| InChI | InChI=1S/C14H10N4O3/c19-18(20)12-9-5-4-8-11(12)15-14-17-16-13(21-14)10-6-2-1-3-7-10/h1-9H,(H,15,17) |
| Molecular Formula | C14 H10 N4 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ONABAH&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* |