![]() |
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 | -2831.4718263 | -2831.6188813 | 0.1470550 | 0.0000000 | 2831.6188813 | ||||||
cm-1 | 291.8 | 250.3 | 41.5 | ||||||||
eV | -77048.267 | 0.036 | -77048.231 | -77052.268 | 0.031 | -77052.237 | 4.002 | 0.005 | 4.007 | 0.000 | 77052.268 |