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III.D.1.a.

Energies for H2OCH3OH (water methanol 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 -191.865336
G2MP2 -191.867898
G2 -191.873140
G3B3 -192.020516
G3MP2 -191.900542
G4 -192.053380

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   -190.001976     -191.055019   -191.091893       -191.154677 -191.156269 -191.152166       -191.160577  
density functional LSDA -188.541943 -190.132562 -190.132562 -191.128645 -191.185389 -191.203515 -191.227899 -191.243454 -191.267583 -191.216262       -191.203839 -191.295398 -191.242191   -191.295398
SVWN   -190.132562     -191.185389   -191.227907                      
B1B95 -189.458996 -190.984680 -190.984680 -191.994291 -192.046188 -192.068740 -192.088808 -192.103108 -192.126896 -192.081140       -192.073126        
B3LYP   -191.071860     -192.135333   -192.178895     -192.167698   -192.246478 -192.241559       -192.250799  
B3LYPultrafine   -191.071861     -192.135330   -192.178893         -192.246477         -192.250796  
M06-2X         -192.041458                          
PBEPBE   -190.841823     -191.905212   -191.949684         -192.015077         -192.019636  
PBEPBEultrafine   -190.841824     -191.905208   -191.949681         -192.015073         -192.019631  
PBE1PBE         -191.917246                          
HSEh1PBE         -191.933929                          
TPSSh         -192.129388   -192.168670               -192.231172      
Moller Plesset perturbation MP2   -190.337682     -191.555294   -191.637839         -191.853798 -191.736452   -191.846791   -191.867567  
MP3             -191.636712                      
MP3=FULL         -191.585108   -191.668364                      
B2PLYP         -191.932361                   -192.094003      
Quadratic configuration interaction QCISD                           -191.663370        
Coupled Cluster CCD                           -191.659809        
CCSD(T)   -190.370780     -191.594317   -191.089611         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       -40.362488 -191.039532  
density functional B1B95 -41.086967 -41.137904        
B3LYP       -41.213264 -192.138004  
Moller Plesset perturbation MP2       -40.877097 -191.372889  

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* -191.840915   -191.845511     -191.845511
MP2FC// B3LYP/6-31G* -191.840455 -191.628852 -191.846141     -191.846141
MP2FC// MP2FC/6-31G*     -191.846280 -191.691929 -191.866769 -191.846280
MP4// HF/6-31G* -191.890445   -191.893913     -191.893913
MP4// B3LYP/6-31G*   -191.672821 -191.894947     -191.894947
MP4// MP2/6-31G*     -191.895048     -191.895048
Coupled Cluster CCSD// B3LYP/6-31G* -191.864020          
CCSD(T)// B3LYP/6-31G* -191.887834          
CCSD// MP2FC/6-31G*       -191.722168 -191.888052  
CCSD(T)// MP2FC/6-31G*       -191.738740 -191.913534  

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 -189.990601 -191.053256 -191.090561 -191.155214 -191.159858
HF_cp_opt -189.994056 -191.053500 -191.091023 -191.155837 -191.160461
density functional B3LYP_cp -191.053292 -192.130537 -192.175798 -192.243589 -192.248325
B3LYP_cp_opt -191.058049 -192.131888 -192.177701 -192.245985 -192.250688
B3LYPultrafine_cp -191.053307 -192.130563 -192.175822 -192.243611 -192.248344
B3LYPultrafine_cp_opt -191.058053 -192.131891 -192.177703 -192.245985 -192.250688
PBEPBE_cp -190.821396 -191.899443 -191.946058 -192.012264 -192.016664
PBEPBE_cp_opt -190.826280 -191.900911 -191.948293 -192.014486 -192.019514
PBEPBEultrafine_cp -190.819962 -191.899597 -191.946693 -192.013104 -192.017440
PBEPBEultrafine_cp_opt -190.826276 -191.900909 -191.948292 -192.014485 -192.019512
Moller Plesset perturbation MP2_cp -190.321147 -191.550222 -191.633835 -191.851427 -191.865794
MP2_cp_opt -190.325776 -191.551356 -191.635212 -191.852521 -191.866648
Coupled Cluster CCSD(T)_cp -190.354308 -191.589307 -191.674968 dnf dnf
CCSD(T)_cp_opt dnf dnf dnf 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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