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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 | -113.8760368 | -114.2635381 | 0.3875013 | 0.0000000 | 114.2635381 | ||||||
cm-1 | 5108.9 | 5641.7 | -532.8 | ||||||||
eV | -3098.725 | 0.633 | -3098.091 | -3109.269 | 0.699 | -3108.570 | 10.544 | -0.066 | 10.478 | 0.000 | 3109.269 |