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VASP calculations correspond to the spherical atom (S), multipole (M), and neutron (N) structures. The MoPro calculation corresponds to the multipole (M) structure. Units are negative charge in electrons.
| C | O | N | H1 | H2 | |
|---|---|---|---|---|---|
| VASP (S) | 4.08 | 9.26 | 8.33 | 0.51 | 0.50 |
| VASP (M) | 4.06 | 9.26 | 8.31 | 0.51 | 0.53 |
| VASP (N) | 4.06 | 9.27 | 8.31 | 0.51 | 0.53 |
| MoPro (M) | 4.57 | 9.20 | 8.22 | 0.46 | 0.44 |
