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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 | -2438.5669980 | -2438.9706510 | 0.4036530 | 0.0000000 | 2438.9706510 | ||||||
cm-1 | 569.1 | 528.7 | 40.4 | ||||||||
eV | -66356.783 | 0.071 | -66356.712 | -66367.767 | 0.066 | -66367.701 | 10.984 | 0.005 | 10.989 | 0.000 | 66367.767 |