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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 | -75.3155591 | -75.7496340 | 0.4340749 | 0.0000000 | 75.7496340 | ||||||
cm-1 | 641.3 | 841.8 | -200.6 | ||||||||
eV | -2049.441 | 0.080 | -2049.361 | -2061.252 | 0.104 | -2061.148 | 11.812 | -0.025 | 11.787 | 0.000 | 2061.252 |