Molecule |
Electronic Energy |
ZPE |
Vibronic Energy |
Hessian index |
MethylOxonium
Cation
Symmetry Cs |
-115.693,615,6 |
0,065,870 |
-115.627,745,6 | 0 |
EthylOxonium Cation |
-154.889,501 |
0.094,880 |
-154,794,621 | 0 |
1-PropylOxonium Cation |
-194.074,869 |
0.124,270 |
-194.049,401 | 0 |
2-PropylOxonium Cation
C1CORINA |
-194.085,307,4 |
0.123,094 |
-193.962,213,4 | 0 |
2-PropylOxonium Cation
Cs |
-194.085,994,0 |
0.123,181 |
-193.962,813,0 | 0 |
1-ButylOxonium Cation |
-233.259,678,2 |
0.153,440 |
-233.106,238,2 | 0 |
2-ButylOxonium Cation
C1CORINA |
-233.271,198,7 |
0.152,229 |
-233.118,969,7 | 0 |
2-ButylOxonium Cation
Cs |
-233.271,777,0 |
0.152,345 |
-233.122,357 | 0 |
IsoButylOxonium Cation
C1CORINA |
-233.263,333,4 |
0.152,849 |
-233.110,484,4 | 0 |
IsoButylOxonium Cation
Cstype A |
-233.255,231,8 |
0.152,864 |
-233.102,367,8 |
1 |
IsoButylOxonium Cation
Cs type B |
-233.262,854,4 |
0.152,760 |
-233.110,094,4 | 0 |
IsoButylOxonium CationĀ
Cs type C |
-233.260,680,6 |
0.152,217 |
-233.108,463,6 |
1 |
TertButylOxonium
Cation
CsCORINA |
-233.282,026,0 |
0.151,089 |
-233.130,937 | 0 |
TertButylOxonium
Cation
Cs |
-233.280,442,3 |
0.150,561 |
-233.129,881,3 |
1 |
Energy unit : Hartree. (1 Hartree = 27.21162 eV)
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