Published April 29, 2026
| Version v1.0
Dataset
Open
PUTZIP
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUTZIP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3762/bjoc.11.124 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.256 |
| E(S2) SA-CASSCF / eV | 6.159 |
| E(T1) SA-CASSCF / eV | 3.538 |
| E(T2) SA-CASSCF / eV | 3.594 |
| f(S1) SA-CASSCF | 0.000119123 |
| f(S2) SA-CASSCF | 0.063868037 |
| E(S1) SC-NEVPT2 / eV | 2.671 |
| E(S2) SC-NEVPT2 / eV | 4.06 |
| E(T1) SC-NEVPT2 / eV | 3.366 |
| E(T2) SC-NEVPT2 / eV | 3.541 |
| f(S1) SC-NEVPT2 | 6.05e-05 |
| f(S2) SC-NEVPT2 | 0.042102747 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUTZIP |
| SMILES | CC1SC2=C(SC1C)SC(S2)=C1SC2=C(S1)S(=O)(=O)CCS2 |
| InChI | InChI=1S/C12H12O2S8/c1-5-6(2)17-8-7(16-5)18-9(19-8)10-20-11-12(21-10)22(13,14)4-3-15-11/h5-6H,3-4H2,1-2H3 |
| Molecular Formula | C12 H12 O2 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUTZIP&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* |