Published April 29, 2026
| Version v1.0
Dataset
Open
AMTETA
Description
Excited state energies, ORCA output file and optimised ground state geometry of AMTETA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p29760000032 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.62 |
| E(S2) SA-CASSCF / eV | 7.171 |
| E(T1) SA-CASSCF / eV | 5.219 |
| E(T2) SA-CASSCF / eV | 5.279 |
| f(S1) SA-CASSCF | 0.000316971 |
| f(S2) SA-CASSCF | 0.002461977 |
| E(S1) SC-NEVPT2 / eV | 5.159 |
| E(S2) SC-NEVPT2 / eV | 6.391 |
| E(T1) SC-NEVPT2 / eV | 4.866 |
| E(T2) SC-NEVPT2 / eV | 4.954 |
| f(S1) SC-NEVPT2 | 0.000290983 |
| f(S2) SC-NEVPT2 | 0.002194321 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AMTETA |
| SMILES | NH3+ CC#CC(=O)O- |
| InChI | InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h3,5H2,(H,6,7) |
| Molecular Formula | C4 H5 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AMTETA&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* |