![]() |
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 | -343.1345754 | -343.4939316 | 0.3593562 | 0.0000000 | 343.4939316 | ||||||
cm-1 | 591.4 | 708.4 | -117.0 | ||||||||
eV | -9337.167 | 0.073 | -9337.093 | -9346.945 | 0.088 | -9346.857 | 9.779 | -0.015 | 9.764 | 0.000 | 9346.945 |