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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 | -130.0321080 | -130.4087160 | 0.3766080 | 0.0000000 | 130.4087160 | ||||||
cm-1 | 3125.8 | 3527.3 | -401.5 | ||||||||
eV | -3538.354 | 0.388 | -3537.966 | -3548.602 | 0.437 | -3548.164 | 10.248 | -0.050 | 10.198 | 0.000 | 3548.602 |