| |
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 | -499.0268901 | -499.4317983 | 0.4049083 | 0.0000000 | 499.4317983 | ||||||
| cm-1 | 7442.7 | 8010.3 | -567.6 | ||||||||
| eV | -13579.212 | 0.923 | -13578.289 | -13590.230 | 0.993 | -13589.237 | 11.018 | -0.070 | 10.948 | 0.000 | 13590.230 |