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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 | -957.5498984 | -957.8541729 | 0.3042745 | 0.0000000 | 957.8541729 | ||||||
cm-1 | 3753.3 | 3393.3 | 359.9 | ||||||||
eV | -26056.258 | 0.465 | -26055.793 | -26064.538 | 0.421 | -26064.117 | 8.280 | 0.045 | 8.324 | 0.000 | 26064.538 |