Table 2. egross in units of e per atom in the unit cell.
| HAR | fragHAR | fragHAR-HB | fragHAR-mHB | IAM | |
|---|---|---|---|---|---|
| GA | 0.109 | 0.107 | – | – | 0.157 |
| AHA | 0.115 | 0.116 | 0.116 | 0.116 | 0.149 |
| A4P2 | 0.188 | 0.188 | 0.188 | 0.189 | 0.245 |
| Crambin | 0.318 | 0.319 | – | 0.350 | |
| Rubredoxin | 0.176 | – | – | 0.195 |
| HAR | fragHAR | fragHAR-HB | fragHAR-mHB | IAM | |
|---|---|---|---|---|---|
| GA | 0.109 | 0.107 | – | – | 0.157 |
| AHA | 0.115 | 0.116 | 0.116 | 0.116 | 0.149 |
| A4P2 | 0.188 | 0.188 | 0.188 | 0.189 | 0.245 |
| Crambin | 0.318 | 0.319 | – | 0.350 | |
| Rubredoxin | 0.176 | – | – | 0.195 |