Published April 29, 2026
| Version v1.0
Dataset
Open
PUVLOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of PUVLOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.3762/bjoc.11.96 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.879 |
| E(S2) SA-CASSCF / eV | 5.039 |
| E(T1) SA-CASSCF / eV | 3.655 |
| E(T2) SA-CASSCF / eV | 3.996 |
| f(S1) SA-CASSCF | 1.164943815 |
| f(S2) SA-CASSCF | 0.005921898 |
| E(S1) SC-NEVPT2 / eV | 3.866 |
| E(S2) SC-NEVPT2 / eV | 4.512 |
| E(T1) SC-NEVPT2 / eV | 3.708 |
| E(T2) SC-NEVPT2 / eV | 3.868 |
| f(S1) SC-NEVPT2 | 0.923054479 |
| f(S2) SC-NEVPT2 | 0.005302972 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PUVLOJ |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1SC2=CN(C=C2S1)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C20H20N2O2S6/c1-3-9-25-17-18(26-10-4-2)30-20(29-17)19-27-15-11-21(12-16(15)28-19)13-5-7-14(8-6-13)22(23)24/h5-8,11-12H,3-4,9-10H2,1-2H3 |
| Molecular Formula | C20 H20 N2 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PUVLOJ&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* |