Published April 29, 2026
| Version v1.0
Dataset
Open
SAPMOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of SAPMOL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/p19890000589 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.36 |
| E(S2) SA-CASSCF / eV | 4.664 |
| E(T1) SA-CASSCF / eV | 2.208 |
| E(T2) SA-CASSCF / eV | 2.638 |
| f(S1) SA-CASSCF | 1.12e-05 |
| f(S2) SA-CASSCF | 0.281517015 |
| E(S1) SC-NEVPT2 / eV | 2.379 |
| E(S2) SC-NEVPT2 / eV | 3.707 |
| E(T1) SC-NEVPT2 / eV | 2.262 |
| E(T2) SC-NEVPT2 / eV | 2.61 |
| f(S1) SC-NEVPT2 | 1.13e-05 |
| f(S2) SC-NEVPT2 | 0.223719502 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SAPMOL |
| SMILES | CN(C)C=NC(=S)c1ccccc1 |
| InChI | InChI=1S/C10H12N2S/c1-12(2)8-11-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3 |
| Molecular Formula | C10 H12 N2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SAPMOL&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* |