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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 | -115.6373635 | -115.9515848 | 0.3142214 | 0.0000000 | 115.9515848 | ||||||
cm-1 | 8921.5 | 8598.2 | 323.3 | ||||||||
eV | -3146.653 | 1.106 | -3145.547 | -3155.203 | 1.066 | -3154.137 | 8.550 | 0.040 | 8.590 | 0.000 | 3155.203 |