Open Access
Table A.1
Dipole moments (µ in Debye, D) and diagonal elements of the polarizability tensor (αii in Å3) for the neutral species considered in this work at the DSD-PBEP86-D3(BJ)/aug-cc-pVTZ level of theory.
| Species | µ | αxx | αyy | αzz |
|---|---|---|---|---|
| c-HCOOH | 3.90 | 4.43 | 3.32 | 2.41 |
| t-HCCOH | 1.49 | 4.06 | 3.50 | 2.39 |
| NH3 | 1.52 | 2.03 | 2.03 | 2.27 |
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