Published April 29, 2026
| Version v1.0
Dataset
Open
SOXQIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of SOXQIH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo501952t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.627 |
| E(S2) SA-CASSCF / eV | 7.256 |
| E(T1) SA-CASSCF / eV | 5.392 |
| E(T2) SA-CASSCF / eV | 6.224 |
| f(S1) SA-CASSCF | 0.001655128 |
| f(S2) SA-CASSCF | 0.00378332 |
| E(S1) SC-NEVPT2 / eV | 5.853 |
| E(S2) SC-NEVPT2 / eV | 6.832 |
| E(T1) SC-NEVPT2 / eV | 5.623 |
| E(T2) SC-NEVPT2 / eV | 6.168 |
| f(S1) SC-NEVPT2 | 0.00172155 |
| f(S2) SC-NEVPT2 | 0.003561899 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SOXQIH |
| SMILES | OC1CCNH2+ C(CC(=O)O- )C1O |
| InChI | InChI=1S/C7H13NO4/c9-5-1-2-8-4(7(5)12)3-6(10)11/h4-5,7-9,12H,1-3H2,(H,10,11) |
| Molecular Formula | C7 H13 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SOXQIH&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* |