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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 cation
HeH+ Helium hydride cation
He2+ helium dimer cation
Li2- lithium dimer anion
LiH- lithium hydride anion
LiH Lithium Hydride
LiH+ lithium hydride cation
BeH- berylium monohydride anion
BeH+ beryllium monohydride cation
Be2- Beryllium dimer anion
Be2+ Beryllium diatomic cation
BH- boron monohydride anion
BH+ boron monohydride cation
B2- Boron diatomic anion
B2 Boron diatomic
B2+ Boron diatomic cation
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 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
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
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
LiF- lithium fluoride anion
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 cation
Ne2 Neon dimer
NaLi lithium sodium
Na2- sodium dimer anion
Na2+ sodium dimer cation
NaH+ sodium hydride cation
NaF- sodium fluoride anion
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 Silylidyne
Si2+ silcon dimer cation
SiO Silicon monoxide
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
NS- nitrogen sulfide anion
NS Mononitrogen monosulfide
SO Sulfur monoxide
S2 Sulfur diatomic
S2+ sulfur dimer cation
SF Monosulfur monofluoride
LiCl- lithium chloride anion
LiCl+ lithium chloride cation
HCl Hydrogen chloride
HCl+ hydrogen chloride cation
NaCl+ sodium chloride cation
AlCl- aluminum monochloride anion
AlCl Aluminum monochloride
AlCl+ aluminum monochloride cation
NCl nitrogen monochloride
NCl+ nitrogen monochloride cation
ClO Monochlorine monoxide
ClF Chlorine monofluoride
Cl2 Chlorine diatomic
ArH+ Argon hydride cation
NaK Sodium Potassium
LiK Lithium Potassium
KF Potassium Fluoride
KCl Potassium Chloride
ZnS Zinc sulfide
GeH germylidene
Ge2 Germanium dimer
GeO Germanium monoxide
AsH Arsenic monohydride
As2 Arsenic diatomic
AsO Arsenic monoxide
AsF Arsenic monofluoride
CSe Carbon monoselenide
SeS Selenium monosulfide
KBr Potassium Bromide
HBr hydrogen bromide
BrO Bromine monoxide
I2 Iodine diatomic
H3+ hydrogen trimer cation
BeH2 beryllium dihydride
CH2- methylene anion
CH2 Methylene
CH2+ methylene cation
C2H+ Ethynyl cation
NH2+ Amino cation
HCN- Hydrogen cyanide anion
HCN Hydrogen cyanide
HCN+ hydrogen cyanide cation
NNH+ Dinitrogen monohydride cation
N3- azide anion
Li2O+ dilithium oxide cation
H2O- water anion
H2O Water
H2O+ water cation
HCO- formyl anion
HNO- Nitrosyl hydride anion
HNO Nitrosyl hydride
HO2- Hydroperoxy anion
BO2- Boron dioxide anion
N2O Nitrous oxide
CO2- Carbon dioxide anion
CO2 Carbon dioxide
NO2+ Nitrogen dioxide cation
O3 Ozone
FHF- FHF-
CF2 Difluoromethylene
FNO Nitrosyl fluoride
Na2O disodium monoxide
MgH2 magnesium dihydride
SiF2 Silicon difluoride
H2S Hydrogen sulfide
HCS Thioformyl radical
HNS- HNS-
HNS HNS
CS2 Carbon disulfide
SO2- Sulfur dioxide anion
SO2 Sulfur dioxide
S3- Sulfur trimer anion
S3 Sulfur trimer
H2Cl+ dihydrogen monochloride cation
HOCl hypochlorous acid
ClCN chlorocyanogen
CCl2- dichloromethylene anion
CaH2 Calcium Hydride
TiO2 Titanium dioxide
ZnCl2 Zinc dichloride
GeH2 germylene
GeO2 Germanium dioxide
GeCl2 Germanium dichloride
AsH2 Arsenic dihydride
BrNO Nitrosyl bromide
OBrO OBrO
BrOBr Bromine oxide
BrOCl BrOCl
BH3- boron trihydride anion
BH3 boron trihydride
CH3- methyl anion
CCH2 vinylidene
C2H2 Acetylene
C2H2+ acetylene cation
NH3 Ammonia
NH3+ ammonia cation
H2CN+ H2CN+
HCNH+ HCNH+
CNH2+ CNH2+
N2H2 trans-diazine
HN3 hydrogen azide
H3O+ hydronium
H2CO- formaldehyde anion
H2CO Formaldehyde
H2CO+ formaldehyde cation
H2O2 Hydrogen peroxide
H2O2+ Hydrogen peroxide cation
HOCO Hydrocarboxyl radical
ONNO NO dimer
CO3-2 carbonate
CH2F fluoromethyl radical
NH2F monofluoroamine
BF3- Borane, trifluoro- anion
BF3 Borane, trifluoro-
NF3- Nitrogen trifluoride anion
AlH3- aluminum trihydride anion
AlH3 aluminum trihydride
AlH3+ aluminum trihydride cation
SiH3- silyl anion
SiH3+ silyl cation
PH3 Phosphine
PH3+ Phosphine cation
P4 Phosphorus tetramer
H3S+ H3S+
H2CS Thioformaldehyde
H2S2 HSSH
SO3- Sulfur trioxide anion
NH2Cl chloramine
COHCl Formyl chloride
COFCl Carbonic chloride fluoride
BCl3 Borane, trichloro-
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
ClOOCl Dichlorine dioxide
ClF3 Chlorine trifluoride
GeH3 germyl radical
AsH3 Arsine
AsH3+ Arsine cation
AsF3 Arsenic trifluoride
CH2Cl chloromethyl radical
COHBr COHBr
COBr2 Carbonic dibromide
BrONO Bromine nitrite
BH4- borohydride anion
CH4 Methane
C2H3 vinyl
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
HCO3- bicarbonate anion
C3O2+ Carbon suboxide cation
SiH4 Silane
PH4+ phosphonium cation
HSO3 HOSO2
SO2F2 Sulfuryl fluoride
CH3Cl Methyl chloride
HClO3 Chloric Acid
ClONO2 Chlorine nitrate
GeH4 Germane
CH2ClBr Methane, bromochloro-
CHClBr2 Methane, dibromochloro-
CHBrCl2 Methane, bromodichloro-
CHBrF2 Methane, bromodifluoro-
CBr2F2 Methane, dibromodifluoro-
CBrCl3 Methane, bromotrichloro-
HBHHBH Diborane(4) C2V
B2H4 Diborane(4) D2d
C2H4 Ethylene
C2H4+ Ethylene cation
CH3CH methylmethylene
C3H3- Propargyl anion
C3H3+ Propargyl cation
C4H2+ diacetlyene cation
CH2NH2+ methyleneamine cation
CH3CN+ Acetonitrile cation
CH3CO+ acetyl cation
CH2CHO Vinyloxy radical
CH3OO- methylperoxy anion
CH2OOH CH2OOH
H2CO3 Carbonic acid
CH3OCl methyl hypochlorite
ClF5 chlorinepentafluoride
AsF5 Arsenic pentafluoride
CH3SeH Methane selenol
CH2CCH2 allene
C2H4O Ethylene oxide
CF3CHO trifluoroacetaldehyde
C2H6 Ethane
C3H5+ Allyl cation
CH3NH3+ protonated methylamine
CH3OCH2 methoxymethyl radical
CH3CH2O Ethoxy radical
CH2CH2OH 2-hydroxy ethyl radical
C2H4F2 1,2-difluoroethane
H3PO4 Phosphoric Acid
GeH3CH3 methyl germane
C3H4N2 4H-Imidazole
C2H5OO ethylperoxy radical
HOCH2COOH Hydroxyacetic acid
C5H5- cylopentadienyl anion
C5H7 cyclopentenyl radical
C5H8 1-pentyne
C3H7ONO Propyl nitrite
As(CH3)3 trimethyl arsine