Published April 29, 2026
| Version v1.0
Dataset
Open
GETJOE
Description
Excited state energies, ORCA output file and optimised ground state geometry of GETJOE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.2 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:b32c27ef44877e4d414cedd8e06eca2d
|
31.2 MB | Download |
|
md5:6079533ab9a676a0bb1211c43ac81b44
|
1.5 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/dt9880002225 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.738 |
| E(S2) SA-CASSCF / eV | 5.291 |
| E(T1) SA-CASSCF / eV | 4.517 |
| E(T2) SA-CASSCF / eV | 4.923 |
| f(S1) SA-CASSCF | 2.53e-05 |
| f(S2) SA-CASSCF | 1e-09 |
| E(S1) SC-NEVPT2 / eV | 3.101 |
| E(S2) SC-NEVPT2 / eV | 4.339 |
| E(T1) SC-NEVPT2 / eV | 3.114 |
| E(T2) SC-NEVPT2 / eV | 3.478 |
| f(S1) SC-NEVPT2 | 1.66e-05 |
| f(S2) SC-NEVPT2 | 1e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GETJOE |
| SMILES | S=P1(Sc2ccccc2)SP(=S)(Sc2ccccc2)S1 |
| InChI | InChI=1S/C12H10P2S6/c15-13(17-11-7-3-1-4-8-11)19-14(16,20-13)18-12-9-5-2-6-10-12/h1-10H |
| Molecular Formula | C12 H10 P2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GETJOE&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* |