Published April 29, 2026
| Version v1.0
Dataset
Open
PELJOG
Description
Excited state energies, ORCA output file and optimised ground state geometry of PELJOG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(4.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108768106013887 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.821 |
| E(S2) SA-CASSCF / eV | 9.219 |
| E(T1) SA-CASSCF / eV | 5.519 |
| E(T2) SA-CASSCF / eV | 6.217 |
| f(S1) SA-CASSCF | 0.001876437 |
| f(S2) SA-CASSCF | 0.281403042 |
| E(S1) SC-NEVPT2 / eV | 5.951 |
| E(S2) SC-NEVPT2 / eV | 8.574 |
| E(T1) SC-NEVPT2 / eV | 5.664 |
| E(T2) SC-NEVPT2 / eV | 6.414 |
| f(S1) SC-NEVPT2 | 0.001918451 |
| f(S2) SC-NEVPT2 | 0.261733698 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PELJOG |
| SMILES | O=C(O- )C1CNH2+ C1 |
| InChI | InChI=1S/C4H7NO2/c6-4(7)3-1-5-2-3/h3,5H,1-2H2,(H,6,7) |
| Molecular Formula | C4 H7 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PELJOG&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* |