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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 | -547.8362680 | -548.2798240 | 0.4435560 | 0.0000000 | 548.2798240 | ||||||
cm-1 | 1307.5 | 1465.7 | -158.2 | ||||||||
eV | -14907.383 | 0.162 | -14907.221 | -14919.453 | 0.182 | -14919.271 | 12.070 | -0.020 | 12.050 | 0.000 | 14919.453 |