Published April 29, 2026
| Version v1.0
Dataset
Open
FOZPAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of FOZPAN. Full dataset available here: BenchmarkSet1500.csv.
Files
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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 | 2.872 |
| E(S2) SA-CASSCF / eV | 4.438 |
| E(T1) SA-CASSCF / eV | 2.459 |
| E(T2) SA-CASSCF / eV | 3.775 |
| f(S1) SA-CASSCF | 1.39e-06 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.646 |
| E(S2) SC-NEVPT2 / eV | 4.239 |
| E(T1) SC-NEVPT2 / eV | 2.394 |
| E(T2) SC-NEVPT2 / eV | 3.616 |
| f(S1) SC-NEVPT2 | 1.28e-06 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FOZPAN |
| SMILES | CCC(C)(C)N1P+ 2(P- P+ 3(P- 2)N(C(C)(C)CC)Si (C)(C)N3C(C)(C)CC)N(C(C)(C)CC)Si 1(C)C |
| InChI | InChI=1S/C24H56N4P4Si2/c1-17-21(5,6)25-31(26(33(25,13)14)22(7,8)18-2)29-32(30-31)27(23(9,10)19-3)34(15,16)28(32)24(11,12)20-4/h17-20H2,1-16H3 |
| Molecular Formula | C24 H56 N4 P4 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOZPAN&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* |