Published April 29, 2026
| Version v1.0
Dataset
Open
PAGJUD
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAGJUD. Full dataset available here: BenchmarkSet1500.csv.
Files
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(105.9 MB)
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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 | 4.452 |
| E(S2) SA-CASSCF / eV | 4.568 |
| E(T1) SA-CASSCF / eV | 3.98 |
| E(T2) SA-CASSCF / eV | 4.068 |
| f(S1) SA-CASSCF | 0.001246795 |
| f(S2) SA-CASSCF | 0.000572396 |
| E(S1) SC-NEVPT2 / eV | 2.527 |
| E(S2) SC-NEVPT2 / eV | 2.546 |
| E(T1) SC-NEVPT2 / eV | 2.367 |
| E(T2) SC-NEVPT2 / eV | 3.865 |
| f(S1) SC-NEVPT2 | 0.000707711 |
| f(S2) SC-NEVPT2 | 0.000318996 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAGJUD |
| SMILES | CC1=C(C)SC(S1)=C1SC=C(S1)P(C1=CSC(S1)=C1SC(=C(C)S1)C)C1=CSC(S1)=C1SC(=C(C)S1)C |
| InChI | InChI=1S/C24H21PS12/c1-10-11(2)30-22(29-10)19-26-7-16(35-19)25(17-8-27-20(36-17)23-31-12(3)13(4)32-23)18-9-28-21(37-18)24-33-14(5)15(6)34-24/h7-9H,1-6H3 |
| Molecular Formula | C24 H21 P1 S12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAGJUD&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* |