| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -386.0426494 | -386.3039312 | 0.2612818 | -386.0396934 | 0.2642379 | ||||||
| cm-1 | 487.6 | 420.9 | 66.7 | ||||||||
| eV | -10504.755 | 0.060 | -10504.694 | -10511.865 | 0.052 | -10511.812 | 7.110 | 0.008 | 7.118 | -10504.674 | 7.190 |