Published April 29, 2026
| Version v1.0
Dataset
Open
BONGAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of BONGAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(6.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4CE01835D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.965 |
| E(S2) SA-CASSCF / eV | 8.831 |
| E(T1) SA-CASSCF / eV | 5.659 |
| E(T2) SA-CASSCF / eV | 6.483 |
| f(S1) SA-CASSCF | 0.000572056 |
| f(S2) SA-CASSCF | 2.06e-05 |
| E(S1) SC-NEVPT2 / eV | 5.916 |
| E(S2) SC-NEVPT2 / eV | 8.527 |
| E(T1) SC-NEVPT2 / eV | 5.643 |
| E(T2) SC-NEVPT2 / eV | 6.595 |
| f(S1) SC-NEVPT2 | 0.000567388 |
| f(S2) SC-NEVPT2 | 1.99e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BONGAO |
| SMILES | CN+ (C)(O)CC(=O)O- |
| InChI | InChI=1S/C4H9NO3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3 |
| Molecular Formula | C4 H9 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BONGAO&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* |