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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 | -297.7770658 | -298.1646725 | 0.3876068 | 0.0000000 | 298.1646725 | ||||||
cm-1 | 1123.1 | 1177.0 | -53.9 | ||||||||
eV | -8102.926 | 0.139 | -8102.787 | -8113.473 | 0.146 | -8113.327 | 10.547 | -0.007 | 10.541 | 0.000 | 8113.473 |