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Energies for CF3CHO (Sodium Magnesium)

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Energies in hartrees. ( What's a hartree?)
Click on an entry for additional computational results such as vibrational frequencies, optimized geometries, etc.
Energies in hartrees
Methods with predefined basis sets
semi-empirical PM3  
composite G1 -361.493695
G2MP2 -361.493609
G2 -361.492693
G3 -362.015351
G3B3 -362.018732
G4 -362.039631
CBS-Q -361.490258

Energies in hartrees
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -356.704551 -359.322846 -359.342529 -361.436652 -361.437053 -361.437053 -361.437174 -361.452496 -361.452496 -361.437376   -361.458372 -361.461358 -361.471383 -361.472950 -361.461417 -361.471389 -361.472951 -361.471391
ROHF   -359.322846 -359.342529 -361.436652 -361.437053 -361.437053 -361.437174 -361.452496 -361.452496     -361.458372 -361.461358 -361.471383 -361.472950 -361.461417 -361.471389 -361.472951  
density functional LSDA -356.229558 -358.879208 -358.879208 -360.995101 -360.997951 -360.997951 -360.998292 -361.025529 -361.025529 -361.000267   -361.020043 -361.018947 -361.035367   -361.019399 -361.035600    
BLYP -357.544177 -360.169202 -360.194674 -362.333761 -362.335913 -362.335913 -362.336232 -362.360122 -362.360122 -362.337493   -362.356962 -362.357789 -362.372167          
B1B95 -357.585905   -360.223610 -362.345507 -362.346591 -362.346591 -362.346809     -362.347324   -362.366995 -362.370134 -362.381370   -362.370345 -362.381441    
B3LYP -357.591590 -360.208503 -360.232913 -362.361742 -362.363440 -362.363440 -362.363697 -362.384059 -362.384059 -362.364618   -362.384228 -362.386054 -362.398887 -362.402211 -362.386358 -362.398999 -362.402372  
B3LYPultrafine         -362.363438                       -362.399002    
B3PW91 -357.505039 -360.119083 -360.143227 -362.264446 -362.265684 -362.265684 -362.265898 -362.284884 -362.284884 -362.266610   -362.286261 -362.289081 -362.300853          
mPW1PW91 -357.562711 -360.173897 -360.197698 -362.318617 -362.319748 -362.319748 -362.319950 -362.338224 -362.338224 -362.320613   -362.339991 -362.343335 -362.354743   -362.343553 -362.354825    
M06-2X -357.594925 -360.099304 -360.123586 -362.277740 -362.278996 -362.278996 -362.279261 -362.297823 -362.297823 -362.279937 -362.298492 -362.300164 -362.303625 -362.319040   -362.303920 -362.319195    
PBEPBE -357.322543 -359.927525 -359.952759 -362.085916 -362.087464 -362.087464 -362.087747 -362.109062 -362.109062 -362.088828   -362.108035 -362.110159 -362.123291   -362.110524 -362.123433    
PBE1PBE -357.374304   -359.997090 -362.119021 -362.120178 -362.120178 -362.120395 -362.138340 -362.138340 -362.121082   -362.140165 -362.143615 -362.155128   -362.143851 -362.155208    
HSEh1PBE -357.400254 -360.000183 -360.024088 -362.145537 -362.146715 -362.146715 -362.146930 -362.164654 -362.164654 -362.147622   -362.166554 -362.169880 -362.181284   -362.170119 -362.181365    
TPSSh         -362.341990   -362.342187     -362.342834       -362.377283          
wB97X-D     -360.190403   -362.301702   -362.301929   -362.319968     -362.322488 -362.301929 -362.336432     -362.336528    
B97D3   -360.129683     -362.273339   -362.273544   -362.294945   -362.295621 -362.294147   -362.308676     -362.308901   -362.308972
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -356.722862 -359.341236 -359.364759 -361.455016 -361.459382 -361.459382 -361.459546 -361.474899 -361.474899 -361.461107   -361.473437 -361.483191 -361.495635 -361.498139 -361.483673 -361.495893 -361.498289  
MP2=FULL -356.782942 -359.346207 -359.373615 -361.459472 -361.468219 -361.468219 -361.468962 -361.735210 -361.735210 -361.479915   -361.622542 -361.487989 -361.526211 -361.541791 -361.489075 -361.528413 -361.544759  
ROMP2 -356.722196   -359.365956 -361.455037 -361.459943 -361.459943 -361.460123 -361.475424 -361.475424 -361.462048   -361.473401 -361.483822 -361.496552   -361.484289      
MP3         -361.466731   -361.466731                        
MP3=FULL         -361.475567   -361.476295                        
MP4   -359.353307     -361.469456       -361.484779         -361.504999          
B2PLYP=FULLultrafine         -362.095622               -362.117691 -362.138164     -362.138904    
Configuration interaction CID   -359.355103 -359.376359 -361.469146 -361.470825     -361.486155                      
CISD   -359.355736 -359.378661 -361.469373 -361.472315     -361.487591                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -359.355745 -359.378740 -361.469374 -361.472375 -361.472375 -361.472560 -361.487651 -361.487651 -361.474020   -361.482696 -361.496331 -361.508081   -361.496781 -361.508215    
QCISD(T)         -361.472837             -361.482728 -361.496811 -361.508778   -361.497329 -361.508945    
Coupled Cluster CCD   -359.355103 -359.376359 -361.469146 -361.470825 -361.470825 -361.470965 -361.486155 -361.486155 -361.471876   -361.482190 -361.494658 -361.505953   -361.495074 -361.506085    
CCSD         -361.472336               -361.496283 -361.508006          
CCSD(T)         -361.472804             -361.482727 -361.496771 -361.508718 -361.510742 -361.497285 -361.508883 -361.510796  
CCSD(T)=FULL         -361.482218             -361.636654 -361.501909 -361.542107 -361.558208 -361.503104 -361.544418 -361.561364  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -0.965202 -0.965224 -0.965201 -0.965229 -0.961637 -361.436652     -361.458483
density functional B3LYP -1.012771 -1.013266 -1.013266 -1.013700 -1.009683 -362.361742     -362.386992
PBEPBE                 -362.111767
Moller Plesset perturbation MP2 -0.982637 -0.986410 -0.983409 -0.987350 -0.979942 -361.455016     -361.480883
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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