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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 | -15.2722389 | -15.6737781 | 0.4015392 | -15.2543609 | 0.4194171 | ||||||
cm-1 | 1558.4 | 2701.2 | -1142.8 | ||||||||
eV | -415.579 | 0.193 | -415.386 | -426.505 | 0.335 | -426.170 | 10.926 | -0.142 | 10.785 | -415.092 | 11.413 |