Published April 29, 2026
| Version v1.0
Dataset
Open
XAPKOO
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAPKOO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1099-0690(200009)2000:17<3093::AID-EJOC3093>3.3.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.882 |
| E(S2) SA-CASSCF / eV | 2.96 |
| E(T1) SA-CASSCF / eV | 2.749 |
| E(T2) SA-CASSCF / eV | 2.827 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 2.44e-05 |
| E(S1) SC-NEVPT2 / eV | 2.676 |
| E(S2) SC-NEVPT2 / eV | 2.768 |
| E(T1) SC-NEVPT2 / eV | 2.573 |
| E(T2) SC-NEVPT2 / eV | 2.671 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 2.28e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAPKOO |
| SMILES | CN1CCC(C1=S)=C1CCN(C)C1=S |
| InChI | InChI=1S/C10H14N2S2/c1-11-5-3-7(9(11)13)8-4-6-12(2)10(8)14/h3-6H2,1-2H3 |
| Molecular Formula | C10 H14 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAPKOO&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* |