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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 | -74.9517780 | -75.3560808 | 0.4043028 | 0.0000000 | 75.3560808 | ||||||
cm-1 | 568.3 | 901.0 | -332.7 | ||||||||
eV | -2039.542 | 0.070 | -2039.471 | -2050.543 | 0.112 | -2050.432 | 11.002 | -0.041 | 10.960 | 0.000 | 2050.543 |