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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 | -473.0358544 | -473.3811410 | 0.3452865 | 0.0000000 | 473.3811410 | ||||||
cm-1 | 2634.0 | 2766.7 | -132.7 | ||||||||
eV | -12871.960 | 0.327 | -12871.634 | -12881.356 | 0.343 | -12881.013 | 9.396 | -0.016 | 9.379 | 0.000 | 12881.356 |