Published April 29, 2026
| Version v1.0
Dataset
Open
FOZPER
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOZPER. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201406131 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.792 |
| E(S2) SA-CASSCF / eV | 4.281 |
| E(T1) SA-CASSCF / eV | 2.341 |
| E(T2) SA-CASSCF / eV | 3.872 |
| f(S1) SA-CASSCF | 1.26e-05 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.634 |
| E(S2) SC-NEVPT2 / eV | 4.216 |
| E(T1) SC-NEVPT2 / eV | 2.363 |
| E(T2) SC-NEVPT2 / eV | 3.615 |
| f(S1) SC-NEVPT2 | 1.19e-05 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOZPER |
| SMILES | CCC(C)(C)N1P+ 2(P- P+ 3(P- 2)N(C(C)(C)C)Si (C)(C)N3C(C)(C)CC)N(C(C)(C)C)Si 1(C)C |
| InChI | InChI=1S/C22H52N4P4Si2/c1-17-21(9,10)25-29(23(19(3,4)5)31(25,13)14)27-30(28-29)24(20(6,7)8)32(15,16)26(30)22(11,12)18-2/h17-18H2,1-16H3 |
| Molecular Formula | C22 H52 N4 P4 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOZPER&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* |