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III.D.1.a.

Energies for H2OH2CO (water formaldehyde dimer)

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
composite G1 -190.670676
G2MP2 -190.670982
G2 -190.675926
G3B3 -190.821598
G3MP2 -190.700187
G4 -190.853986

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -187.325577 -188.822341     -189.885499   -189.913120         -189.978639 -189.974163       -189.982525  
density functional LSDA   -188.903682 -188.903682 -189.895372 -189.957536 -189.970072 -189.990657 -190.016341 -190.033077 -189.983352       -189.974335 -190.059060     -190.059060
SVWN   -188.903683     -189.957536   -189.990656                      
B1B95 -188.244488 -189.777741 -189.777741 -190.782815 -190.840897 -190.857752   -190.899230 -190.915372 -190.870821       -190.867072 -190.933050 -190.892118   -190.933050
B3LYP   -189.854848     -190.920279   -190.953676     -190.946892   -191.021229 -191.017907       -191.025276  
B3LYPultrafine   -189.854848     -190.920278   -190.953674         -191.021228         -191.025277  
M06-2X         -190.831883                          
PBEPBE   -189.637172     -190.701776   -190.735859         -190.800885         -190.805107  
PBEPBEultrafine   -189.637171     -190.701773   -190.735857         -190.800882         -190.805107  
PBE1PBE         -190.705007                          
HSEh1PBE         -190.722040                          
TPSSh         -190.914741   -190.944528               -191.008437      
Moller Plesset perturbation MP2   -189.164525     -190.375649   -190.434945         -190.641457 -190.532632       -190.654290  
MP3             -190.426156                      
MP3=FULL         -190.395330   -190.454509                      
B2PLYP         -190.733691                   -190.879518      
Quadratic configuration interaction QCISD                           -190.459374        
Coupled Cluster CCD                           -190.452894        
CCSD(T)   -189.190168     -190.409021   -190.469644         dnf         dnf  

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF       -39.189091 -189.851551  
density functional B1B95   -39.927059        
B3LYP       -39.993271 dnf  
B3LYPultrafine         -190.909775  
Moller Plesset perturbation MP2       -39.691659 -190.188907  

Energies in hartrees
Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* -190.631654   -190.633680     -190.633680
MP2FC// B3LYP/6-31G* -190.632438 -190.433034 -190.635125     -190.635125
MP2FC// MP2FC/6-31G*     -190.635060 -190.487964 -190.653403 -190.635060
MP4// HF/6-31G* -190.676004   -190.677356     -190.677356
MP4// B3LYP/6-31G*   -190.471829 -190.679321     -190.679321
MP4// MP2/6-31G*     -190.679368     -190.679368
Coupled Cluster CCSD// B3LYP/6-31G* -190.647325          
CCSD(T)// B3LYP/6-31G* -190.672827          
CCSD// MP2FC/6-31G*       -190.509138 -190.666220  
CCSD(T)// MP2FC/6-31G*       -190.527303 -190.693358  

Energies in hartrees
Counterpoise corrected calculations (select basis sets)
3-21G 6-31G* 6-31+G** 6-311+G(3df,2pd) aug-cc-pVTZ
hartree fock HF_cp -188.812077 -189.882990 -189.912060 -189.977412 -189.981607
HF_cp_opt -188.814940 -189.883453 -189.912686 -189.978262 -189.982421
density functional B3LYP_cp -189.839638 -190.915494 -190.951877 -191.019751 -191.022302
B3LYP_cp_opt -189.842478 -190.916287 -190.953135 -191.020827 -191.025177
B3LYPultrafine_cp -189.839638 -190.915488 -190.951872 -191.019749 -191.022301
B3LYPultrafine_cp_opt -189.842478 -190.916286 -190.953137 -191.020828 -191.025179
PBEPBE_cp -189.620349 -190.696367 -190.733784 -190.799065 -190.803713
PBEPBE_cp_opt -189.623310 -190.697173 -190.735243 -190.800427 -190.805003
PBEPBEultrafine_cp -189.618938 -190.696206 -190.733869 -190.799544 -190.803744
PBEPBEultrafine_cp_opt -189.623310 -190.697173 -190.735244 -190.800426 -190.805002
Moller Plesset perturbation MP2_cp -189.149597 -190.370391 -190.432104 -190.639228 -190.652609
MP2_cp_opt -189.153208 -190.371381 -190.433317 -190.640406 -190.653537
Coupled Cluster CCSD(T)_cp -189.175771 -190.404027 -190.466818 dnf dnf
CCSD(T)_cp_opt dnf -190.404929 -190.467932 dnf dnf
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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