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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 | -378.9808702 | -379.3556939 | 0.3748237 | 0.0000000 | 379.3556939 | ||||||
cm-1 | 2796.8 | 2914.8 | -118.1 | ||||||||
eV | -10312.594 | 0.347 | -10312.247 | -10322.793 | 0.361 | -10322.432 | 10.199 | -0.015 | 10.185 | 0.000 | 10322.793 |