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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 | -363.6783761 | -364.0986308 | 0.4202547 | 0.0000000 | 364.0986308 | ||||||
cm-1 | 523.3 | 626.1 | -102.8 | ||||||||
eV | -9896.192 | 0.065 | -9896.127 | -9907.628 | 0.078 | -9907.550 | 11.436 | -0.013 | 11.423 | 0.000 | 9907.628 |