Published April 29, 2026
| Version v1.0
Dataset
Open
PEFPEV
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEFPEV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19931260215 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.874 |
| E(S2) SA-CASSCF / eV | 5.634 |
| E(T1) SA-CASSCF / eV | 4.389 |
| E(T2) SA-CASSCF / eV | 4.458 |
| f(S1) SA-CASSCF | 0.047912365 |
| f(S2) SA-CASSCF | 0.154785671 |
| E(S1) SC-NEVPT2 / eV | 4.35 |
| E(S2) SC-NEVPT2 / eV | 4.885 |
| E(T1) SC-NEVPT2 / eV | 4.111 |
| E(T2) SC-NEVPT2 / eV | 4.245 |
| f(S1) SC-NEVPT2 | 0.042759805 |
| f(S2) SC-NEVPT2 | 0.134223953 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEFPEV |
| SMILES | CSi (C)(C)N(B1PB(PB(P1)N(Si (C)(C)C)Si (C)(C)C)N(Si (C)(C)C)Si (C)(C)C)Si (C)(C)C |
| InChI | InChI=1S/C18H57B3N3P3Si6/c1-28(2,3)22(29(4,5)6)19-25-20(23(30(7,8)9)31(10,11)12)27-21(26-19)24(32(13,14)15)33(16,17)18/h25-27H,1-18H3 |
| Molecular Formula | C18 H57 B3 N3 P3 Si6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEFPEV&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* |