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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 | -75.2682256 | -75.7011768 | 0.4329512 | 0.0000000 | 75.7011768 | ||||||
cm-1 | 668.1 | 890.2 | -222.1 | ||||||||
eV | -2048.153 | 0.083 | -2048.070 | -2059.934 | 0.110 | -2059.823 | 11.781 | -0.028 | 11.754 | 0.000 | 2059.934 |