Published April 29, 2026
| Version v1.0
Dataset
Open
SODBIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of SODBIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(9.5 MB)
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md5:22790179f741414af4c796f0b7d73427
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270191000185 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.776 |
| E(S2) SA-CASSCF / eV | 8.587 |
| E(T1) SA-CASSCF / eV | 4.292 |
| E(T2) SA-CASSCF / eV | 4.356 |
| f(S1) SA-CASSCF | 0.001569235 |
| f(S2) SA-CASSCF | 0.001465374 |
| E(S1) SC-NEVPT2 / eV | 6.175 |
| E(S2) SC-NEVPT2 / eV | 10.405 |
| E(T1) SC-NEVPT2 / eV | 4.555 |
| E(T2) SC-NEVPT2 / eV | 5.896 |
| f(S1) SC-NEVPT2 | 0.002028843 |
| f(S2) SC-NEVPT2 | 0.001775712 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SODBIW |
| SMILES | CNN1C=NN+ (=C1)CC(=O)O- |
| InChI | InChI=1S/C5H8N4O2/c1-6-9-3-7-8(4-9)2-5(10)11/h3-4,6H,2H2,1H3 |
| Molecular Formula | C5 H8 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SODBIW&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* |