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III.G.10.b.

Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)

So far we have calculation for only a few small molceules.
Species name
H2- hydrogen diatomic anion
H2 Hydrogen diatomic
H2+ Hydrogen cation
HeH+ Helium hydride cation
He2+ helium dimer cation
LiH- lithium hydride anion
LiH Lithium Hydride
LiH+ lithium hydride cation
Li2- lithium dimer anion
Li2 Lithium diatomic
BeH- berylium monohydride anion
BeH beryllium monohydride
BeH+ beryllium monohydride cation
LiBe Lithium Beryllium
Be2- Beryllium dimer anion
Be2 Beryllium diatomic
Be2+ Beryllium diatomic cation
BH- boron monohydride anion
BH+ boron monohydride cation
LiB Lithium boride
B2- Boron diatomic anion
B2 Boron diatomic
B2+ Boron diatomic cation
LiC Lithium Carbide
CH- methylidyne anion
CH Methylidyne
CH+ Methylidyne cation
BC boron monocarbide
C2- carbon diatomic anion
C2 Carbon diatomic
C2+ carbon diatomic cation
NH- Imidogen anion
NH+ imidogen cation
LiN Lithium Nitride
LiN+ Lithium Nitride cation
BeN- Beryllium mononitride anion
BeN Beryllium mononitride
BN- boron nitride anion
BN boron nitride
BN+ boron nitride cation
CN- cyanide anion
CN Cyano radical
CN+ Cyano cation
N2- nitrogen diatomic anion
N2 Nitrogen diatomic
N2+ diatomic nitrogen cation
OH- hydroxide anion
OH Hydroxyl radical
OH+ hydoxyl cation
LiO- lithium oxide anion
LiO+ lithium oxide cation
BeO beryllium oxide
BeO+ Beryllium monoxide cation
BO- boron monoxide anion
BO+ boron monoxide cation
CO- carbon monoxide anion
CO Carbon monoxide
CO+ carbon monoxide cation
NO- nitric oxide anion
NO Nitric oxide
NO+ nitric oxide cation
O2- oxygen diatomic anion
O2 Oxygen diatomic
O2+ diatomic oxygen cation
LiF- lithium fluoride anion
HF- hydrogen fluoride anion
HF Hydrogen fluoride
HF+ hydrogen fluoride cation
DF Hydrofluoric acid-d
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
BF- Boron monofluoride anion
BF Boron monofluoride
BF+ Boron monofluoride cation
CF Fluoromethylidyne
CF+ carbon monofluoride cation
NF- nitrogen monofluorine anion
NF nitrogen fluoride
NF+ nitrogen monofluoirde cation
FO- flourine oxide anion
FO+ fluorine monoxide cation
F2- flourine diatomic anion
F2 Fluorine diatomic
F2+ flourine diatomic cation
NeH neon hydrogen
NeH+ neon hydrogen cation
Ne2 Neon dimer
Ne2+ Neon dimer cation
NaLi lithium sodium
Na2- sodium dimer anion
Na2 Sodium diatomic
Na2+ sodium dimer cation
NaH sodium hydride
NaH+ sodium hydride cation
NaBe Sodium Beryllium
NaF- sodium fluoride anion
NaMg Sodium Magnesium
LiMg Lithium magnesium
Mg2 Magnesium diatomic
MgO magnesium oxide
AlH- aluminum monohydride anion
AlH aluminum monohydride
AlH+ aluminum monohydride cation
Al2- aluminum dimer anion
Al2 Aluminum diatomic
Al2+ aluminum dimer cation
AlN Aluminum nitride
AlO+ aluminum monoxide cation
AlF Aluminum monofluoride
SiH- silicon monohydride anion
SiH Silylidyne
Si2+ silcon dimer cation
SiC silicon monocarbide
SiO Silicon monoxide
SiF- silicon monofluoride anion
SiP- Silicon monophosphide anion
SiP Silicon monophosphide
P2 Phosphorus diatomic
P2+ phosphorus dimer cation
PO Phosphorus monoxide
SH- mercapto anion
SH Mercapto radical
DS Mercapto-d
SiS silicon monosulfide
NS- nitrogen sulfide anion
NS Mononitrogen monosulfide
SO Sulfur monoxide
S2 Sulfur diatomic
S2+ sulfur dimer cation
SF Monosulfur monofluoride
HCl Hydrogen chloride
HCl+ hydrogen chloride cation
NaCl+ sodium chloride cation
LiCl- lithium chloride anion
LiCl+ lithium chloride cation
BeCl beryllium chloride
BeCl+ beryllium monochloride cation
AlCl- aluminum monochloride anion
AlCl Aluminum monochloride
AlCl+ aluminum monochloride cation
NCl nitrogen monochloride
NCl+ nitrogen monochloride cation
ClO Monochlorine monoxide
SCl sulfur monochloride
ClF Chlorine monofluoride
Cl2- chlorine diatomic anion
Cl2 Chlorine diatomic
ArH+ Argon hydride cation
NaK Sodium Potassium
LiK Lithium Potassium
K2 Potassium dimer
KH+ Potassium hydrogen cation
KCl Potassium Chloride
KF Potassium Fluoride
CaH Calcium monohydride
CaH+ Calcium monohydride cation
Ca2 Calcium dimer
CuH Copper monohydride
ZnS Zinc sulfide
GaH Gallium monohydride
GaN Gallium mononitride
GaO Gallium monoxide
GaF Gallium monofluoride
GaCl Gallium monochloride
GeH germylidene
Ge2 Germanium dimer
GeC Germanium monocarbide
GeO Germanium monoxide
GeF Germanium monofluoride
GeCl Germanium monochloride
AsH Arsenic monohydride
AsH+ Arsenic monohydride cation
AsP Arsenic monophosphide
AsN Arsenic mononitride
As2 Arsenic diatomic
AsO Arsenic monoxide
AsF Arsenic monofluoride
CSe Carbon monoselenide
SeS Selenium monosulfide
KBr Potassium Bromide
HBr hydrogen bromide
BBr Boron monobromide
NBr nitrogen monobromide
BrO- Bromine monoxide anion
BrO Bromine monoxide
IF Iodine monofluoride
I2 Iodine diatomic
ICl Iodine monochloride
IBr Iodine monobromide
H3+ hydrogen trimer cation
BeH2 beryllium dihydride
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
BH2- boron dihydride anion
BH2+ Boron dihydride cation
CH2- methylene anion
CH2 Methylene
CH2+ methylene cation
C2H+ Ethynyl cation
C3 carbon trimer
C3 carbon trimer
NH2+ Amino cation
HCN- Hydrogen cyanide anion
HCN Hydrogen cyanide
HCN+ hydrogen cyanide cation
NNH+ Dinitrogen monohydride cation
CN2 3H-Diazirin-3-ylidene
NCN NCN
N3- azide anion
Li2O+ dilithium oxide cation
HDO Water-d1
H2O- water anion
H2O Water
H2O+ water cation
HCO- formyl anion
HNO- Nitrosyl hydride anion
HNO Nitrosyl hydride
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
BO2- Boron dioxide anion
N2O Nitrous oxide
CO2- Carbon dioxide anion
CO2 Carbon dioxide
CO2+ Carbon dioxide cation
NO2+ Nitrogen dioxide cation
O3 Ozone
FHF- FHF-
BeF2 Beryllium fluoride
FNO Nitrosyl fluoride
CF2 Difluoromethylene
F3- trifluoride anion
Na2O disodium monoxide
MgH2 magnesium dihydride
MgF2 Magnesium fluoride
SiH2 silicon dihydride
SiF2 Silicon difluoride
PPO PPO
H2S- Hydrogen sulfide anion
H2S Hydrogen sulfide
HCS Thioformyl radical
HNS- HNS-
HNS HNS
HS2 Thiosulfeno radical
NNS Nitrogen sulfide
CS2- Carbon disulfide anion
CS2 Carbon disulfide
SO2- Sulfur dioxide anion
SO2 Sulfur dioxide
S3- Sulfur trimer anion
S3 Sulfur trimer
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
H2Cl+ dihydrogen monochloride cation
HCCl Chloromethylene
HOCl hypochlorous acid
BeCl2 Beryllium chloride
ClCN chlorocyanogen
CCl2- dichloromethylene anion
SCl2 Sulfur dichloride
Cl3- trichloride anion
CaH2 Calcium Hydride
CaH2 Calcium Hydride
CaCl2 Calcium Chloride
TiO2 Titanium dioxide
ZnCl2 Zinc dichloride
GeH2- germylene anion
GeH2 germylene
GeS2 Germanium disulfide
GeO2 Germanium dioxide
GeCl2 Germanium dichloride
GeF2 Germanium difluoride
AsH2 Arsenic dihydride
AsH2+ Arsenic dihydride cation
AsO2 Aresenic dioxide
CHBr bromomethylene
HOBr Hypobromous acid
HOBr+ Hypobromous acid cation
BrNO Nitrosyl bromide
OBrO OBrO
BrOBr Bromine oxide
BrOCl BrOCl
KrF2 Krypton difluoride
BH3- boron trihydride anion
BH3 boron trihydride
CH3- methyl anion
C2H2 Acetylene
C2H2+ acetylene cation
CCH2 vinylidene
NH3 Ammonia
NH3+ ammonia cation
H2CN H2CN
H2CN+ H2CN+
CNH2 CNH2
CNH2+ CNH2+
HCNH HCNH
HCNH HCNH
HCNH+ HCNH+
N2H2 trans-diazine
HN3 hydrogen azide
H3O+ hydronium
HOCH hydroxycarbene
HOCH hydroxycarbene
H2CO- formaldehyde anion
H2CO Formaldehyde
H2CO+ formaldehyde cation
H2O2 Hydrogen peroxide
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide cation
HCOO formate neutral radical
HOCO Hydrocarboxyl radical
HOCO Hydrocarboxyl radical
ONNO NO dimer
CO3-2 carbonate
NO3+ nitrogen trioxide cation
CH2F fluoromethyl radical
NH2F monofluoroamine
HCCF+ fluoroacetylene cation
CHF2 difluoromethyl radical
BF3- Borane, trifluoro- anion
BF3 Borane, trifluoro-
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
FOOF Perfluoroperoxide
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
AlH3- aluminum trihydride anion
AlH3 aluminum trihydride
AlH3+ aluminum trihydride cation
AlH3+ aluminum trihydride cation
AlF3 Aluminum trifluoride
SiH3- Silyl anion
SiH3+ Silyl cation
PH3 Phosphine
PH3+ Phosphine cation
P4 Phosphorus tetramer
H3S+ H3S+
H2CS Thioformaldehyde
H2S2 HSSH
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
F2SO Thionyl Fluoride
SF3 Sulfur trifluoride
NH2Cl chloramine
COHCl Formyl chloride
HOClO Chlorous acid
BCl3 Borane, trichloro-
Cl2CS Thiophosgene
COFCl Carbonic chloride fluoride
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
ClOOCl Dichlorine dioxide
ClF3 Chlorine trifluoride
GaH3 Gallium trihydride
GaCl3 Gallium trichloride
GaF3 Gallium trifluoride
GeH3 Germyl radical
AsH3 Arsine
AsH3+ Arsine cation
As4 Arsenic tetramer
AsF3 Arsenic trifluoride
SeO3 selenium trioxide
CH2Br bromomethyl radical
CH2Cl chloromethyl radical
CH2Cl chloromethyl radical
COHBr COHBr
COBr2 Carbonic dibromide
BrONO Bromine nitrite
BBr3 Boron tribromide
PBr3 Phosphorus tribromide
BH4- borohydride anion
CD4 methane-d4
CH3D methane-d
CH2D2 methane-d2
CHD3 methane-d3
CH4 Methane
C2H3 vinyl
C2H3+ vinyl cation
C2H3+ vinyl cation
NH4+ ammonium cation
CH2NN diazirine
CH2NN diazomethane
HCCCN+ Cyanoacetylene cation
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
NH3O Ammonia Oxide
H3O2+ hydrogen peroxide, protonated
CH2CO+ Ketene cation
H2O3 Hydrogen trioxide
HCO3- bicarbonate anion
C3O2+ Carbon suboxide cation
ONONO Nitrosyl nitrite
Mg(OH)2 Magnesium dihydroxide
Mg(OH)2 Magnesium dihydroxide
SiH4 Silane
PH4+ phosphonium cation
CH2PH H2CPH
H2POH Phosphinous acid
H2POH Phosphinous acid
H3PO Phosphine oxide
HSSSH trisulfane
HSO3 HOSO2
SO2F2 Sulfuryl fluoride
CD3Cl methyl chloride d3
CH3Cl Methyl chloride
CDCl3 trichloromethane-d
HClO3 Chloric Acid
HClO3 Chloric Acid
ClONO2 Chlorine nitrate
GeH4 Germane
GeCl4 Germanium Tetrachloride
CH2ClBr Methane, bromochloro-
CHBrCl2 Methane, bromodichloro-
CHClBr2 Methane, dibromochloro-
CHBrF2 Methane, bromodifluoro-
CBr2F2 Methane, dibromodifluoro-
CBr2F2 Methane, dibromodifluoro-
CBrCl3 Methane, bromotrichloro-
LiBH4 Lithium borohydride
B2H4 Diborane(4) D2d
HBHHBH Diborane(4) C2V
CH3CH methylmethylene
C2H4 Ethylene
C2H4+ Ethylene cation
C3H3- Propargyl anion
C3H3+ Propargyl cation
C3H3+ cyclopropenyl cation
C4H2+ diacetlyene cation
CH2NH2+ methyleneamine cation
CH3CN+ Acetonitrile cation
CH3OH Methyl alcohol
CH3OH+ Methyl alcohol cation
H2OH2O water dimer
CH2CHO Vinyloxy radical
CH3CO+ acetyl cation
HOCHNH hydroxymethylimine
CH2OOH CH2OOH
CH3OO- methylperoxy anion
H2CO3 Carbonic acid
H2NO3+ Nitric Acid, Protonated
HOONO2 peroxy nitric acid
CF3OH trifluoromethanol
NaOCH3 Sodium methoxide
Na2CO3 Sodium Carbonate
HSO4- bisulfate anion
SF5 Sulfur pentafluoride
CH3OCl methyl hypochlorite
HClO4 perchloric acid
ClF5 chlorinepentafluoride
AsF5 Arsenic pentafluoride
CH3SeH Methane selenol
CH2CCH2 allene
CH3CHN methylmethaniminyl radical
C3H3N+ acrylonitrile cation
CH3OH2+ Methanol, protonated
C2H4O Ethylene oxide
H2CONH2+ protonated formamide
CH2(OH)2 methanediol
H3CO3+ carbonic acid, protonated
C3H2O2 Propiolic acid
CF3CHO trifluoroacetaldehyde
H2SO4 Sulfuric acid
CHCl2CHO dichloroacetaldehyde
CCl3CHO trichloroacetaldehyde
SF5Cl sulfur chloropentafluoride
H2SeO4 Selenic acid
C2H6 Ethane
C2H6 Ethane
C2H6+ ethane cation
C2H6+ ethane cation
C3H5 Allyl radical
C3H5+ Allyl cation
CH3CHCH 1-propenyl radical
C4H4 cyclobutadiene
CH3NH3+ protonated methylamine
NH3NH3 Ammonia Dimer
CH3CHNH ethanimine
C3H3N2- imidizolyl anion
C3H3N2 imidazolyl radical
CH3OCH2 methoxymethyl radical
CH2CH2OH 2-hydroxy ethyl radical
CH3CH2O Ethoxy radical
NH2CONH2 Urea
NH2CONH2 Urea
C2H4F2 1,2-difluoroethane
C2H4F2 1,2-difluoroethane
CHF2CHF2 1,1,2,2-tetrafluoroethane
CF3COOH trifluoroacetic acid
C4F4 tetrafluorcyclobutadiene
C4F4 tetrafluorcyclobutadiene
Al2H6 dialane
SiH3CCl3 (trichloromethyl)silane
H3PO4 Phosphoric Acid
CH3CF2Cl 1-Chloro-1,1-Difluoroethane
SiCl3CH3 methyltrichlorosilane
CF3CH2Cl 2,2,2-Trifluoroethyl chloride
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane
CF3CF2Cl pentafluorochloroethane
GeH3CH3 methyl germane
CH2BrCH2Br Ethane, 1,2-dibromo-
CH3CBr3 1,1,1-tribromoethane
C2H7+ Ethane, protonated
CH2CHCH3 Propene
C3H6 Cyclopropane
NH2CH2NH2 diaminomethane
CH5N3 Guanidine
C4H4N- pyrrolide anion
C4H4N pyrrolide radical
C3H4N2 4H-Imidazole
C(CN)4 tetracyanomethane
C2H5OO ethylperoxy radical
HOCHCCHOH allenediol
C3H4O2 Methyl glyoxal
HOCH2COOH Hydroxyacetic acid
C2H4O3 1,2,3-trioxolane
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro-
CH2CHCHCH2 1,3-Butadiene
C5H5 cyclopentadienyl radical
C5H5- cylopentadienyl anion
CH3NNCH3 DimethylDiazineZ
CH6N3+ guanidinium
CH6N3+ guanidinium
C6N4 Tetracyanoethylene
CH3COCH3- acetone anion
C2H4CO3 Ethylene carbonate
C2H4CO3 Ethylene carbonate
C4F6 perfluorobutadiene
CH3CSCH3 Thioacetone
CH3CH2CH2Br n-propyl bromide
CH3CHBrCH3 i-propyl bromide
CH3CHCHCH2 methylallyl radical
C6H5- phenyl anion
CH2CHOCHCH2 Vinyl ether
CH3CH2COOH Propanoic Acid
CH3CHClCH3 Propane, 2-chloro-
C5H7 cyclopentenyl radical
C6H6 Trimethylenecycopropane
C5H6O 3-Methylfuran
C5H6O 2-methylfuran
C4H6O2 Crotonic Acid
C5H8 1-pentyne
C5H8 1,3-Pentadiene, (Z)-
C4H7NO Ethoxyacetonitrile
C3H7ONO Propyl nitrite
As(CH3)3 trimethyl arsine
C8H6 Calicene
C6H8 trans-2,3,4-Hexatriene
C8H6 benzocyclobutadiene
C4H10O 1-Butanol
C9H8 sprio[4.4]nona-1,3,6,8-tetraene
NC4H12+ tetramethyl ammonium cation