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Table 1
Relative energies (eV) of different forms of CH2CN (neutral, cationic, and anionic) in the gas phase and the ice phase along with their dipole moments.
| Species | Spin state | Relative energy in gas phase | Dipole moments in gas phase | Relative energy in ice phase | Dipole moments in ice phase |
| (in eV) | (in Debye) | (in eV) | (in Debye) | ||
|
|
|||||
| doublet | 0 | 3.5974 | 0 | 4.6355 | |
| CH2CN | quartet | 4.08 | 2.4705 | 4.15 | 3.3207 |
| sextet | 8.16 | 1.5430 | 8.28 | 1.8471 | |
|
|
|||||
| singlet | 0 | 5.305 | 0 | 6.606 | |
| CH2CN+ | triplet | 1.94 | 3.802 | 2.08 | 4.474 |
| quintet | 5.47 | 3.653 | 5.63 | 4.213 | |
|
|
|||||
| singlet | 0 | 1.212 | 0 | 2.469 | |
| CH2CN− | triplet | 2.06 | 6.712 | 3.17 | 3.183 |
| quintet | 6.35 | 6.5460 | 6.52 | 2.8671 | |
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