Published April 29, 2026
| Version v1.0
Dataset
Open
IMDIAC01
Description
Excited state energies, ORCA output file and optimised ground state geometry of IMDIAC01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(6.7 MB)
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md5:157d20639e76bde996e0c84fada2b333
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S056774087900354X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.189 |
| E(S2) SA-CASSCF / eV | 6.585 |
| E(T1) SA-CASSCF / eV | 5.844 |
| E(T2) SA-CASSCF / eV | 6.226 |
| f(S1) SA-CASSCF | 0.000693498 |
| f(S2) SA-CASSCF | 0.000727884 |
| E(S1) SC-NEVPT2 / eV | 5.962 |
| E(S2) SC-NEVPT2 / eV | 6.223 |
| E(T1) SC-NEVPT2 / eV | 5.662 |
| E(T2) SC-NEVPT2 / eV | 5.905 |
| f(S1) SC-NEVPT2 | 0.000668099 |
| f(S2) SC-NEVPT2 | 0.00068784 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IMDIAC01 |
| SMILES | OC(=O)CNH2+ CC(=O)O- |
| InChI | InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9) |
| Molecular Formula | C4 H7 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IMDIAC01&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* |