Open Access
Table C.1
Relative energy ΔE+ZPE (kcal mol−1) of selected isomers by series (A, B, C, D) using different basis sets with including or not diffuse atomic functions: (B0, B1, B2, B3). Dipole moments μ are in Debye.
| # | Selected | DFT(B0) | μ | DFT(B1) | μ | DFT(B2) | μ | DFT(B3) | μ |
|---|---|---|---|---|---|---|---|---|---|
| isomers | ΔEZPE | ΔEZPE | ΔEZPE | ΔEZPE | |||||
| A: | CH4N2 | ||||||||
| 1 | (Z)-HN=CH-NH2 | 0.0 | 2.60 | 0.00 | 2.81 | 0.00 | 2.69 | 0.00 | 2.74 |
| 2 | H3N-HCN | 2.70 | 5.83 | 4.32 | 5.70 | 4.88 | 5.63 | 5.53 | 5.57 |
| 3 | (E)-HN=CH-NH2 | 1.40 | 3.54 | 1.93 | 3.69 | 1.78 | 3.53 | 1.93 | 3.55 |
| B: | C2N2 | ||||||||
| 1 | NCCN | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| 2 | CNCN | 23.43 | 0.81 | 23.33 | 0.71 | 23.63 | 0.76 | 22.67 | 0.83 |
| 3 | CNNC | 70.31 | 0.00 | 70.60 | 0.00 | 68.89 | 0.00 | 68.84 | 0.00 |
| C: | C2H2N2 | ||||||||
| 1 | (Z)-NC-CH=NH | 0.00 | 1.35 | 0.00 | 1.33 | 0.00 | 1.45 | 0.00 | 1.45 |
| 2 | (E)-NC-CH=NH | 0.63 | 4.15 | 0.32 | 4.27 | 0.51 | 4.15 | 0.44 | 4.15 |
| 3 | H2C=N-CN | 4.50 | 4.41 | 4.80 | 4.47 | 4.65 | 4.52 | 4.70 | 4.55 |
| D: | C3H2N2 | ||||||||
| 1 | NC-CH2-CN | 0.00 | 3.75 | 0.00 | 3.88 | 0.00 | 3.83 | 0.00 | 3.84 |
| 2 | NC-CH=C=NH | 12.63 | 4.63 | 12.74 | 4.64 | 11.92 | 4.60 | 11.80 | 4.61 |
| 3 | NC−CC−NH2 | 23.15 | 6.64 | 22.37 | 6.70 | 22.10 | 6.64 | 21.85 | 6.64 |
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.