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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 | -168.3298470 | -168.6634466 | 0.3335996 | 0.0000000 | 168.6634466 | ||||||
cm-1 | 9749.0 | 10466.8 | -717.9 | ||||||||
eV | -4580.488 | 1.209 | -4579.279 | -4589.566 | 1.298 | -4588.268 | 9.078 | -0.089 | 8.989 | 0.000 | 4589.566 |