Published April 29, 2026
| Version v1.0
Dataset
Open
PIQCEZ01
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIQCEZ01. Full dataset available here: BenchmarkSet1500.csv.
Files
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(29.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/ncrs.2013.0226 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.401 |
| E(S2) SA-CASSCF / eV | 5.947 |
| E(T1) SA-CASSCF / eV | 3.232 |
| E(T2) SA-CASSCF / eV | 3.304 |
| f(S1) SA-CASSCF | 0.000156572 |
| f(S2) SA-CASSCF | 0.356751597 |
| E(S1) SC-NEVPT2 / eV | 3.442 |
| E(S2) SC-NEVPT2 / eV | 4.793 |
| E(T1) SC-NEVPT2 / eV | 3.321 |
| E(T2) SC-NEVPT2 / eV | 3.445 |
| f(S1) SC-NEVPT2 | 0.000158448 |
| f(S2) SC-NEVPT2 | 0.287549272 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIQCEZ01 |
| SMILES | CCN(CCO)C(=S)NC(=O)c1ccc(Cl)cc1Cl |
| InChI | InChI=1S/C12H14Cl2N2O2S/c1-2-16(5-6-17)12(19)15-11(18)9-4-3-8(13)7-10(9)14/h3-4,7,17H,2,5-6H2,1H3,(H,15,18,19) |
| Molecular Formula | C12 H14 Cl2 N2 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIQCEZ01&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* |