Published April 29, 2026
| Version v1.0
Dataset
Open
WIRMIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of WIRMIT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(24.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270196001199 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 8.676 |
| E(S2) SA-CASSCF / eV | 8.821 |
| E(T1) SA-CASSCF / eV | 8.236 |
| E(T2) SA-CASSCF / eV | 8.388 |
| f(S1) SA-CASSCF | 0.021816242 |
| f(S2) SA-CASSCF | 0.012820532 |
| E(S1) SC-NEVPT2 / eV | 8.049 |
| E(S2) SC-NEVPT2 / eV | 8.384 |
| E(T1) SC-NEVPT2 / eV | 7.66 |
| E(T2) SC-NEVPT2 / eV | 8.086 |
| f(S1) SC-NEVPT2 | 0.020237676 |
| f(S2) SC-NEVPT2 | 0.012185222 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | WIRMIT |
| SMILES | OCC(NH2+ CC(O)CS(=O)(=O)O- )(CO)CO |
| InChI | InChI=1S/C7H17NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-12H,1-5H2,(H,13,14,15) |
| Molecular Formula | C7 H17 N1 O7 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIRMIT&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* |