return to home page

III.D.1.a.

Energies for NH3NH3 (Ammonia 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 -112.912947
G2MP2 -112.917008
G2 -112.920105
G3 -113.017073
G3B3 -113.018738
G3MP2 -112.942844
G4 -113.037919
CBS-Q -112.920842

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -110.916911 -111.753766 -111.753766 -112.335313 -112.343001 -112.396019 -112.406022 -112.407355 -112.425906 -112.402861   -112.442140 -112.437173 -112.396608 -112.440435 -112.450478 -112.414557 -112.444546 -112.451917  
density functional LSDA -111.001484 -111.900078 -111.900078 -112.492034 -112.523312 -112.541378 -112.559012 -112.562231 -112.580292 -112.545259     -112.593078 -112.534774 -112.597078   -112.564020 -112.603399   -112.597079
SVWN   -111.900078     -112.523312 -112.541378 -112.559012 -112.562231 -112.580292 -112.545259       -112.534774 -112.597078   -112.564020 -112.603399    
BLYP -111.523731 -112.410966 -112.410966 -113.014551 -113.044469 -113.063112 -113.083838 -113.087278 -113.104123 -113.067253     -113.118101 -113.055229 -113.119687          
B1B95 -111.544967 -112.403633 -112.403633 -113.003107 -113.033862 -113.033862 -113.067347 -113.069603 -113.086714 -113.057645     -113.099032 -113.049310 -113.100832   -113.075133 -113.106509   -113.100963
B3LYP -111.595811 -112.472945 -112.472765 -113.072680 -113.103295 -113.122556 dnf -113.142591 -113.159854 -113.126744   -113.179172 -113.173003 -113.116199 -113.175052 -113.187527 -113.146119 -113.181669 -113.190232  
B3LYPultrafine   -112.473163     -113.103299   -113.139741         -113.179174 -113.173006 -113.116201 -113.175054   -113.146122 -113.181672    
B3PW91 -111.570813 -112.435708 -112.435708 -113.031327 -113.061669 -113.081188 -113.095509 -113.097570 -113.115532 -113.085889     -113.128169 -113.078048 -113.130397          
mPW1PW91 -111.582009 -112.442944 -112.443275 -113.038997 -113.069699 -113.089307 -113.103755 -113.105151 -113.123162 -113.094205     -113.135996 -113.086708 -113.138008   -113.111564 -113.143784    
M06-2X -111.574048 -112.404847 -112.404847 -113.003796 -113.034728 -113.051986 -113.064801 -113.075007 -113.090180 -113.057149     -113.101445 -113.051340 -113.106079   -113.075994 -113.110982    
PBEPBE -111.448690 -112.319320 -112.319339 -112.919609 -112.949775 -112.969120 -112.987150 -112.987519 -113.005601 -112.973118   -113.025217 -113.018818 -112.964053 -113.020319   -112.994406 -113.027734    
PBEPBEultrafine   -112.319342     -112.949778   -112.987154         -113.025222 -113.018821 -112.964055 -113.020322   -112.994410 -113.027737    
PBE1PBE -111.476672 -112.335891 -112.335891 -112.931537 -112.962616 -112.962616 -112.996999 -112.997542 -113.016011 -112.987161     -113.028402 -112.979692 -113.030349   -113.004830 -113.036196    
HSEh1PBE -111.485137 -112.345918 -112.345918 -112.941060 -112.972194 -112.992083 -113.006572 -113.007423 -113.025689 -112.996381     -113.038308 -112.988440 -113.040292   -113.013859 -113.046119    
TPSSh   -112.472171 -112.472171 -113.067017 -113.092592 -113.115451 -113.130013 -113.134046         -113.163672 -113.113873 -113.164946   -113.138666 -113.170936    
Moller Plesset perturbation MP2 -111.021516 -111.978418 -111.978418 -112.567636 -112.715938 -112.773659 -112.790470 -112.769001 -112.825340 -112.835032   -112.917285 -112.837727 -112.772693 -112.912392 -112.954935 -112.815554 -112.926319 -112.960681  
MP2=FULL -111.021934 -111.981984 -111.981984 -112.569982 -112.722335 -112.781114 -112.798112 -112.806321 -112.863557 -112.853688     -112.872318 -112.777907 -112.942326 -113.015029 -112.821233 -112.960779 -113.021643  
MP3         -112.738820   -112.813778           -112.859178 -112.799261 -112.934508          
MP3=FULL         -112.745019   -112.821048           -112.894946 -112.803878 -112.960845          
MP4   -112.005133     -112.749585       -112.863340       -112.875340 -112.810745 -112.953058   -112.855820 -112.967147    
MP4=FULL   -112.008036     -112.755649       -112.902835         -112.816209 -112.983559   -112.861368 -113.002489    
B2PLYP -111.399671 -112.298449 -112.298449 -112.895412 -112.961312 -112.993992 -113.010679 -113.005614 -113.035042 -113.015976     -113.047931 -112.990035 -113.071715   -113.023778 -113.080725    
B2PLYP=FULL -111.399794 -112.299501 -112.299501 -112.896102 -112.964564 -112.994643 -113.012909 -113.016189 -113.045884 -113.021007     -113.057753 -112.991563 -113.080343   -113.025442 -113.090632    
Configuration interaction CID   -111.984043 -111.984042 -112.571141 -112.711770     -112.761162                        
CISD   -111.985453 -111.985453 -112.571974 -112.713098     -112.762869                        
Quadratic configuration interaction QCISD   -112.003816 -112.003816 -112.592698 -112.744724 -112.803946 -112.819603 -112.798038 -112.853954 -112.866936     -112.865276 -112.804895 -112.937341   -112.845836 -112.949862    
QCISD(T)         -112.751531               -112.875968 -112.812597 -112.951740   -112.857034 -112.966615    
Coupled Cluster CCD   -112.001869 -112.001869 -112.591018 -112.744415 -112.802107 -112.817309 -112.795263 -112.851513 -112.865104     -112.862379 -112.802819 -112.934848   -112.843068 -112.947099    
CCSD         -112.746030               -112.864661 -112.804243 -112.936583 -112.973665 -112.845221 -112.949210 -112.971680  
CCSD=FULL         -112.751979               -112.900332 -112.808973 -112.966700 -113.035519 -112.850394 -112.984189 -113.034450  
CCSD(T)   -112.007658     -112.751127   -112.827503         -112.957250 -112.875666 -112.812207   -112.971535 -112.856755 -112.966329 -112.977856  
CCSD(T)=FULL         -112.757164               -112.911496 -112.817240 -112.982653 -113.053824 -112.861985 -112.984149 -113.035193  

Energies in hartrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF -22.806629 -22.843969 -22.813085 -22.853658 -112.365460 -112.365732
density functional B1B95 -23.338346 -23.367003        
B3LYP -23.388519 -23.416629 -23.398460 -23.429770 -113.103528 -113.103637
Moller Plesset perturbation MP2 -23.016422 -23.174634 -23.046962 -23.206427 -112.591642 -112.593539

Energies in hartrees
Single point energy calculations (select basis sets)
6-31G* 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*   -112.905847   -112.911781     -112.911781
MP2FC// B3LYP/6-31G* -112.912073 -112.905858 -112.772309 -112.912073     -112.912073
MP2FC// MP2FC/6-31G*       -112.912184 -112.815072 -112.926071 -112.912184
MP4// HF/6-31G*   -112.440662   -112.440257     -112.952230
MP4// B3LYP/6-31G*     -112.395344 -112.437426     -112.952896
MP4// MP2/6-31G*       -112.438063     -112.952958
Coupled Cluster CCSD// B3LYP/6-31G*   -112.930750          
CCSD(T)// B3LYP/6-31G* -112.952327 -112.437655   -112.952327      
CCSD// MP2FC/6-31G*         -112.844643 -112.948897  
CCSD(T)// MP2FC/6-31G*         -112.856104 -112.966150  

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 -55.872190 -56.184352 -56.200899 -56.219551 -56.220789
HF_cp_opt -55.872165 -55.849558 -56.200907 -56.219552 -56.220806
density functional B3LYP_cp -56.229058 -56.547917 -56.566967 -56.587552 -56.588836
B3LYP_cp_opt -56.229115 -56.547944 -56.566983 -56.587555 -56.588857
B3LYPultrafine_cp -112.461918 -113.100553 -113.138021 -113.178160 -113.180698
B3LYPultrafine_cp_opt -112.465514 -113.101392 -56.566984 -113.179030 -113.181627
PBEPBE_cp -56.150697 -56.470441 -56.480199 -56.510012 -56.511347
PBEPBE_cp_opt -56.150852 -56.470479 -56.490013 -56.510042 -56.511364
PBEPBEultrafine_cp -56.150716 -56.470451 -56.489982 -56.510015 -56.511348
PBEPBEultrafine_cp_opt -56.150852 -56.470424 -56.490015 -56.510043 -56.511365
Moller Plesset perturbation MP2_cp -55.871478 -56.183768 -56.200412 -56.219076 -56.220289
MP2_cp_opt -55.871353 -56.183789 -56.200489 -56.219081 -56.220289
Coupled Cluster CCSD(T)_cp -55.870879 -56.183409 -112.825048 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.
Browse
PreviousNext