Published April 29, 2026
| Version v1.0
Dataset
Open
KIHMUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIHMUL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om300424w (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.694 |
| E(S2) SA-CASSCF / eV | 4.094 |
| E(T1) SA-CASSCF / eV | 2.38 |
| E(T2) SA-CASSCF / eV | 2.579 |
| f(S1) SA-CASSCF | 8.17e-05 |
| f(S2) SA-CASSCF | 0.392063674 |
| E(S1) SC-NEVPT2 / eV | 2.794 |
| E(S2) SC-NEVPT2 / eV | 3.347 |
| E(T1) SC-NEVPT2 / eV | 2.417 |
| E(T2) SC-NEVPT2 / eV | 2.7 |
| f(S1) SC-NEVPT2 | 8.48e-05 |
| f(S2) SC-NEVPT2 | 0.32051975 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIHMUL |
| SMILES | CCN1C=C(C(O)=O)C(=S)c2ccc(C)nc12 |
| InChI | InChI=1S/C12H12N2O2S/c1-3-14-6-9(12(15)16)10(17)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,15,16) |
| Molecular Formula | C12 H12 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIHMUL&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* |