Published April 29, 2026
| Version v1.0
Dataset
Open
BOLGOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of BOLGOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic8007987 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.828 |
| E(S2) SA-CASSCF / eV | 7.934 |
| E(T1) SA-CASSCF / eV | 3.724 |
| E(T2) SA-CASSCF / eV | 4.843 |
| f(S1) SA-CASSCF | 0.000207548 |
| f(S2) SA-CASSCF | 0.001346662 |
| E(S1) SC-NEVPT2 / eV | 5.284 |
| E(S2) SC-NEVPT2 / eV | 8.301 |
| E(T1) SC-NEVPT2 / eV | 4.369 |
| E(T2) SC-NEVPT2 / eV | 4.963 |
| f(S1) SC-NEVPT2 | 0.000227142 |
| f(S2) SC-NEVPT2 | 0.001408968 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BOLGOZ |
| SMILES | O=C(O- )CCNH2+ Cc1ccccc1 |
| InChI | InChI=1S/C10H13NO2/c12-10(13)6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13) |
| Molecular Formula | C10 H13 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BOLGOZ&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* |