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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 | -75.0157730 | -75.4169564 | 0.4011834 | 0.0000000 | 75.4169564 | ||||||
cm-1 | 556.7 | 886.4 | -329.7 | ||||||||
eV | -2041.283 | 0.069 | -2041.214 | -2052.200 | 0.110 | -2052.090 | 10.917 | -0.041 | 10.876 | 0.000 | 2052.200 |