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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 | -953.6263527 | -953.9401821 | 0.3138294 | 0.0000000 | 953.9401821 | ||||||
cm-1 | 3581.1 | 3245.0 | 336.1 | ||||||||
eV | -25949.493 | 0.444 | -25949.049 | -25958.032 | 0.402 | -25957.630 | 8.540 | 0.042 | 8.581 | 0.000 | 25958.032 |