Published April 29, 2026
| Version v1.0
Dataset
Open
PAGJOX
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAGJOX. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.crci.2004.04.007 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.488 |
| E(S2) SA-CASSCF / eV | 5.543 |
| E(T1) SA-CASSCF / eV | 3.694 |
| E(T2) SA-CASSCF / eV | 4.005 |
| f(S1) SA-CASSCF | 0.001037444 |
| f(S2) SA-CASSCF | 0.105715468 |
| E(S1) SC-NEVPT2 / eV | 2.618 |
| E(S2) SC-NEVPT2 / eV | 2.887 |
| E(T1) SC-NEVPT2 / eV | 2.46 |
| E(T2) SC-NEVPT2 / eV | 3.087 |
| f(S1) SC-NEVPT2 | 0.000605091 |
| f(S2) SC-NEVPT2 | 0.055055881 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAGJOX |
| SMILES | CC1=C(C)SC(S1)=C1SC=C(S1)P(C1=CSC(S1)=C1SC(=C(C)S1)C)c1ccccc1 |
| InChI | InChI=1S/C22H19PS8/c1-12-13(2)27-21(26-12)19-24-10-17(30-19)23(16-8-6-5-7-9-16)18-11-25-20(31-18)22-28-14(3)15(4)29-22/h5-11H,1-4H3 |
| Molecular Formula | C22 H19 P1 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAGJOX&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* |