Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -459.7891659 | -460.2518228 | 0.4626570 | 0.0000000 | 460.2518228 | ||||||
cm-1 | 1299.1 | 1449.6 | -150.5 | ||||||||
eV | -12511.499 | 0.161 | -12511.338 | -12524.089 | 0.180 | -12523.909 | 12.590 | -0.019 | 12.571 | 0.000 | 12524.089 |