Published April 29, 2026
| Version v1.0
Dataset
Open
CMXLCS
Description
Excited state energies, ORCA output file and optimised ground state geometry of CMXLCS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S056774087600976X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.688 |
| E(S2) SA-CASSCF / eV | 5.158 |
| E(T1) SA-CASSCF / eV | 4.278 |
| E(T2) SA-CASSCF / eV | 5.05 |
| f(S1) SA-CASSCF | 0.070769621 |
| f(S2) SA-CASSCF | 0.001834731 |
| E(S1) SC-NEVPT2 / eV | 5.068 |
| E(S2) SC-NEVPT2 / eV | 5.372 |
| E(T1) SC-NEVPT2 / eV | 4.763 |
| E(T2) SC-NEVPT2 / eV | 5.252 |
| f(S1) SC-NEVPT2 | 0.076505074 |
| f(S2) SC-NEVPT2 | 0.001910684 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CMXLCS |
| SMILES | NH3+ C(CS(=O)CC(=O)O- )C(O)=O |
| InChI | InChI=1S/C5H9NO5S/c6-3(5(9)10)1-12(11)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) |
| Molecular Formula | C5 H9 N1 O5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CMXLCS&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* |