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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 | -174.9865791 | -175.3918023 | 0.4052232 | 0.0000000 | 175.3918023 | ||||||
cm-1 | 4185.2 | 4348.0 | -162.8 | ||||||||
eV | -4761.627 | 0.519 | -4761.108 | -4772.654 | 0.539 | -4772.115 | 11.027 | -0.020 | 11.007 | 0.000 | 4772.654 |