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Energies for (disilane) at 298K

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 AM1 0.025727
PM3 0.028420
MNDOd 0.038697
composite G1 -581.662942
G2MP2 -581.654891
G2 -581.662029
G3 -582.243713
G3B3 -582.245812
G3MP2 -581.682711
G4 -582.276141
CBS-Q -581.657542
molecular mechanics MM3 0.028861

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF -574.715431 -578.247185 -578.433629 -581.221371 -581.311183 -581.319678 -581.321955 -581.349267 -581.362071 -581.332061 -581.372642 -581.356099 -581.345235 -581.376994 -581.386715 -581.346881 -581.377673 -581.386858 -581.382230 -581.383131 -581.346917 -581.381562 -581.347512 -581.377936
density functional LSDA -574.108944 -577.775858 -577.946479 -580.776338 -580.826720 -580.831633 -580.834732 -580.880437 -580.887681 -580.836659     -580.852740 -580.890026   -580.855942     -580.894584 -580.896001 -580.864736 -580.908392    
BLYP -575.792865 -579.445242 -579.607005 -582.461903 -582.512580 -582.518848 -582.522715 -582.563655 -582.572797 -582.524797 -582.580377 -582.560924 -582.540255 -582.578778   -582.544748 -582.579723   -582.583515 -582.584746 -582.548505 -582.591820 -582.545245 -582.580143
B1B95 -575.916438 -579.518468 -579.678601 -582.526212 -582.580225 -582.584202 -582.586724 -582.629445 -582.629461 -582.589865 -582.637623 -582.622450 -582.607387 -582.638889   -582.611219 -582.639545   -582.643172 -582.644107 -582.612966 -582.646850 dnf -582.639824
B3LYP -575.898602 -579.523366 -579.690072 -582.530741 -582.588560 -582.595127 -582.598293 -582.634654 -582.644214 -582.602003 -582.652289 -582.634692 -582.617359 -582.652850 -582.663516 -582.620491 -582.653579 -582.663979 -582.657833 -582.658835 -582.623258 -582.662989 -582.621026 -582.653920
B3LYPultrafine   -579.523314     -582.588548 -582.595114 -582.598280 -582.634648   -582.601979 -582.652284 -582.634691 -582.617341 -582.652858   -582.620475 -582.653604   -582.657838 -582.658844 -582.623240 -582.662997 -582.621026 -582.653920
B3PW91 -575.822140 -579.426195 -579.590022 -582.433561 -582.489032 -582.494634 -582.497033 -582.532165 -582.540606 -582.501296 -582.548263 -582.532411 -582.518522 -582.549696   -582.520521 -582.550552   -582.554437 -582.555555 -582.523473 -582.558437 -582.521133 -582.550844
mPW1PW91 -575.905752 -579.500736 -579.666045 -582.508663 -582.564425 -582.570042 -582.572530 -582.606638 -582.616513 -582.578504 -582.624389 -582.609003 -582.594705 -582.625164   -582.597918 -582.627206   -582.631199 -582.632216 -582.600228 -582.634286 -582.598479 -582.627449
M06-2X -575.893164 -579.392093 -579.564292 -582.416012 -582.474086 -582.480295 -582.482864 -582.523443 -582.531860 -582.485961 -582.540169 -582.524650 -582.504996 -582.543129   -582.507360 -582.544086   -582.547600 -582.548756 -582.509043 -582.552511 -582.507948 -582.544390
PBEPBE -575.539883 -579.158764 -579.317327 -582.173240 -582.221219 -582.226377 -582.229441 -582.266956 -582.275023 -582.232272 -582.282046 -582.266101 -582.251114 -582.282681   -582.254093 -582.283549   -582.287053 -582.288228 -582.257385 -582.292697 -582.254581 -582.283877
PBEPBEultrafine   -579.158680     -582.221176 -582.226336 -582.229400 -582.266917   -582.232224 -582.282044 -582.266084 -582.251058 -582.282665   -582.254053 -582.283540   -582.287047 -582.288221 -582.257344 -582.292690 -582.254581 -582.283877
PBE1PBE -575.640320 -579.391079 -579.391068 -582.232348 -582.288994 -582.289010 -582.297005 -582.330383 -582.338990 -582.301674 -582.346676 -582.332087 -582.319734 -582.349305   -582.321762 -582.349986   -582.353955 -582.354910 -582.323607 -582.356461 -582.322314 -582.350226
HSEh1PBE -575.668338 -579.256898 -579.420833 -582.261921 -582.318598 -582.324269 -582.326758 -582.360293 -582.368921 -582.331296 -582.376710 -582.361814 -582.348836 -582.379061   -582.350939 -582.379748   -582.383775 -582.384728 -582.352736 -582.386337 -582.351488 -582.380002
TPSSh -575.929011 -579.529839 -579.693443 -582.533702 -582.591427 -582.597454 -582.599814 -582.633255 -582.642498 -582.604752 -582.650467 -582.636063 -582.624080 -582.653557 -582.662607 -582.625719 -582.654165 -582.663020 -582.658239 -582.659104 -582.627801 -582.661320 -582.626310 -582.654382
wB97X-D -575.880567 -579.474315 -579.641625 -582.479397 -582.539198 -582.545325 -582.547745 -582.582413 -582.591427 -582.552487 -582.599609 -582.583457 -582.547759 -582.600309 -582.610553 -582.571619 -582.601209 -582.610934 -582.605282 -582.606429 -582.574098 -582.608650 -582.572216 -582.601481
B97D3 -575.914115 -579.487129 -579.646007 -582.489866 -582.541143 -582.546951 -582.549798 -582.587410 -582.596236 -582.552755 -582.603696 -582.585848 -582.569857 -582.604037 -582.612566 -582.572476 -582.604935 -582.613114 -582.608773 -582.609927 -582.578842 -582.614520 -582.572942 -582.605279
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -574.792356 -578.365107 -578.596746 -581.335632 -581.470645 -581.518461 -581.522206 -581.515390 -581.578411 -581.569205 -581.624320 -581.574844 -581.559234 -581.641198 -581.669417 -581.570665 -581.646966 -581.672054 -581.646121 -581.652073 -581.562085 -581.646415 -581.572343 -581.648416
MP2=FULL -574.799370 -578.376322 -578.621424 -581.342992 -581.491037 -581.540597 -581.546310 -581.762648 -581.827097 -581.609083 -581.952103 -581.641027 -581.573646 -581.760570 -581.764915 -581.588924 -581.776501 -581.774486 -581.866153 -581.882197 -581.970086 -582.282709 -581.591168 -581.781844
MP3         -581.503544   -581.554940       -581.668126 -581.615058 -581.601804 -581.684073         -581.688903 -581.694481 -581.604428 -581.689116 -581.616322 -581.690821
MP3=FULL   -578.403654 -578.653504 -581.370832 -581.523452 -581.576572 -581.582363 -581.793319 -581.865366 -581.652063 -581.994673 -581.681078 -581.615530 -581.803222   -581.632137 -581.818909   -581.910098 -581.925886 -582.015496 -582.330149 -581.634413  
MP4   -578.402579     -581.514675     -581.559315 -581.629698   -581.681737 -581.626786 -581.613812 -581.697388   -581.627375 -581.702949   -581.702200 -581.707994 -581.616506 -581.702472 -581.629153 -581.704381
MP4=FULL   -578.413325     -581.534987       -581.879389   -582.012074   -581.627879 -581.819301   -581.645363 -581.835228   -581.927488   -582.028679   -581.647716  
B2PLYP -575.574271 -579.173281 -579.362881 -582.166970 -582.252927 -582.272085 -582.275315 -582.296145 -582.322282 -582.294029 -582.343124 -582.316442 -582.301315 -582.349986   -582.306838 -582.352131   -582.355003 -582.357406 -582.304623 -582.356508 -582.307733 -582.352745
B2PLYP=FULL -575.576586 -579.176888 -579.370640 -582.169313 -582.259314 -582.278986 -582.282824 -582.368610 -582.395176 -582.306356 -582.439471 -582.336457 -582.305862 -582.386000   -582.312559 -582.391081   -582.420719 -582.426004 -582.422796 -582.540366 -582.313631 -582.392812
Configuration interaction CID   -578.391709 -578.620867 -581.362912 -581.495338     -581.538460     -581.643477   -581.583880 -581.657519         -581.662559 -581.667278 -581.586428 -581.662624 -581.595873  
CISD   -578.392532 -578.622795 -581.363695 -581.497083     -581.540712     -581.644665   -581.585045 -581.658570         -581.663595 -581.668308 -581.587616 -581.663680 -581.597034  
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -578.404861 -578.640443 -581.375894 -581.514448 -581.563584 -581.567402 -581.558826 -581.627010 -581.621753 -581.676528 -581.623967 -581.611298 -581.691674   -581.623983 -581.696806   -581.696576 -581.701927 -581.613924 -581.696784 -581.625661  
QCISD(T)         -581.519242     -581.564235     -581.685271 -581.630215 -581.617175 -581.700799   -581.630870 -581.706450   -581.705660 -581.711506 -581.619894 -581.705936 -581.632660 -581.707898
QCISD(T)=FULL         -581.539523   -581.596694       -582.015406   -581.631195 -581.822511   -581.648783 -581.838539   -581.930626 -581.946717 -582.031945 -582.351080 -581.651152  
QCISD(TQ)         -581.520017   dnf                   dnf dnf         dnf dnf
QCISD(TQ)=FULL         -581.540258   dnf       dnf   -581.632091 dnf   dnf dnf              
Coupled Cluster CCD   -578.403598 -578.637199 -581.374695 -581.511482 -581.561515 -581.565266 -581.555142 -581.624871 -581.619241 -581.674127 -581.621577 -581.609072 -581.689484   -581.621682 -581.694587   -581.694407 -581.699728 -581.611664 -581.694579 -581.623350 -581.695936
CCSD         -581.514187 -581.563431 -581.567239 -581.558463 -581.626812 -581.621472 -581.676249 -581.623750 -581.611088 -581.691396 -581.715767 -581.623760 -581.696520 dnf -581.696301 -581.701644 -581.613717 -581.696503 -581.625436  
CCSD=FULL         -581.533943         -581.660138 -582.002948 -581.689926 -581.624661 -581.810827 dnf -581.641118   dnf -581.917646 -581.933208 -582.023988 -582.336017 -581.643362  
CCSD(T)         -581.519156 -581.568643 -581.572573 -581.564096 -581.632907 -581.629200 -581.685148 -581.630136 -581.617099 -581.700688 -581.726162 -581.630777 -581.706326 dnf -581.705542 -581.711382 -581.619815 -581.705816 -581.632566  
CCSD(T)=FULL         -581.539440           -582.015228 -581.697631 -581.631117 -581.822329 -581.824119 -581.648684 -581.838349 dnf -581.930386 -581.946526 -582.031852 -582.350900 -581.651051  
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVDZ 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 -10.886884 -10.971973 -10.898901 -10.980176 -10.955949 -581.227469     -581.371809
density functional BLYP                 -582.576789
B1B95 -11.216731 -11.266269             -582.635328
B3LYP -11.285898 -11.338693 -11.293786 -11.345357 -11.353291 -582.541297     -582.649691
B3LYPultrafine                 -582.649686
B3PW91                 -582.546143
mPW1PW91                 -582.622537
M06-2X                 -582.539093
PBEPBE                 -582.279582
PBEPBEultrafine                 -582.279579
PBE1PBE                 -582.344990
HSEh1PBE                 -582.375023
TPSSh                 -582.649337
wB97X-D -11.292850 -11.348274 -11.301369 -11.354939 -11.361962 -582.486856     -582.597493
B97D3                 -582.601815
Moller Plesset perturbation MP2 -10.991335 -11.134538 -11.010926 -11.149757 -11.064352 -581.347735     -581.636737
MP2=FULL                 -581.936723
MP3                 -581.679565
MP3=FULL                 -581.980295
MP4                 -581.692904
MP4=FULL                 -581.997485
B2PLYP                 -582.345591
B2PLYP=FULL                 -582.434381
Configuration interaction CID                 -581.653065
CISD                 -581.654112
Quadratic configuration interaction QCISD                 -581.687230
QCISD(T)                 -581.696375
QCISD(T)=FULL                 -582.000659
QCISD(TQ)=FULL                 dnf
Coupled Cluster CCD                 -581.685036
CCSD                 -581.686950
CCSD=FULL                 -581.987635
CCSD(T)                 -581.696255
CCSD(T)=FULL                 -582.000449

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
Moller Plesset perturbation MP2FC// HF/6-31G* -581.612350 -581.546982 -581.629234 -581.558340 -581.634996
MP2FC// B3LYP/6-31G* -581.612102 -581.547205 -581.629039 -581.558631 -581.634821
MP2FC// MP2FC/6-31G* -581.612253 -581.547169 -581.629148 -581.558582  
MP4// HF/6-31G* -581.669778   -581.685396    
MP4// B3LYP/6-31G*   -581.601790 -581.685392    
MP4// MP2/6-31G* -581.663293   -581.685444    
Coupled Cluster CCSD// HF/6-31G* -581.664253 -581.598698 -581.679375 -581.611241  
CCSD(T)// HF/6-31G* -581.673173 -581.604657 -581.688665 -581.618198 dnf
CCSD// B3LYP/6-31G* -581.664188 -581.599053 -581.679369 -581.611684  
CCSD(T)// B3LYP/6-31G* -581.673170 -581.605063 -581.688714 -581.618699  
CCSD(T)//B3LYP/6-31G(2df,p)     -581.688741    
CCSD// MP2FC/6-31G* -581.664282 -581.598959 -581.679416 -581.611570  
CCSD(T)// MP2FC/6-31G* -581.673252 -581.604957 -581.688752 -581.618570  
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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