Published April 29, 2026
| Version v1.0
Dataset
Open
NAFXOH01
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAFXOH01. 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 | 3.186 |
| E(S2) SA-CASSCF / eV | 4.722 |
| E(T1) SA-CASSCF / eV | 2.831 |
| E(T2) SA-CASSCF / eV | 4.485 |
| f(S1) SA-CASSCF | 3.25e-07 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.588 |
| E(S2) SC-NEVPT2 / eV | 4.206 |
| E(T1) SC-NEVPT2 / eV | 2.339 |
| E(T2) SC-NEVPT2 / eV | 3.447 |
| f(S1) SC-NEVPT2 | 2.64e-07 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAFXOH01 |
| SMILES | CC(C)(C)N1P+ 2(P- P+ 3(P- 2)N(C(C)(C)C)Si (C)(C)N3C(C)(C)C)N(C(C)(C)C)Si 1(C)C |
| InChI | InChI=1S/C20H48N4P4Si2/c1-17(2,3)21-27(22(18(4,5)6)29(21,13)14)25-28(26-27)23(19(7,8)9)30(15,16)24(28)20(10,11)12/h1-16H3 |
| Molecular Formula | C20 H48 N4 P4 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAFXOH01&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* |