![]() |
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 | -2648.9027407 | -2649.2909028 | 0.3881621 | 0.0000000 | 2649.2909028 | ||||||
cm-1 | 448.3 | 348.4 | 99.9 | ||||||||
eV | -72080.309 | 0.056 | -72080.254 | -72090.872 | 0.043 | -72090.829 | 10.562 | 0.012 | 10.575 | 0.000 | 72090.872 |