Published April 29, 2026
| Version v1.0
Dataset
Open
HETAUR20
Description
Excited state energies, ORCA output file and optimised ground state geometry of HETAUR20. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740881002720 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.205 |
| E(S2) SA-CASSCF / eV | 5.695 |
| E(T1) SA-CASSCF / eV | 5.198 |
| E(T2) SA-CASSCF / eV | 5.618 |
| f(S1) SA-CASSCF | 0.000668632 |
| f(S2) SA-CASSCF | 0.085443965 |
| E(S1) SC-NEVPT2 / eV | 5.944 |
| E(S2) SC-NEVPT2 / eV | 6.314 |
| E(T1) SC-NEVPT2 / eV | 5.934 |
| E(T2) SC-NEVPT2 / eV | 6.224 |
| f(S1) SC-NEVPT2 | 0.000763626 |
| f(S2) SC-NEVPT2 | 0.094722102 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HETAUR20 |
| SMILES | OCCNH2+ CCS(=O)(=O)O- |
| InChI | InChI=1S/C4H11NO4S/c6-3-1-5-2-4-10(7,8)9/h5-6H,1-4H2,(H,7,8,9) |
| Molecular Formula | C4 H11 N1 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HETAUR20&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* |