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III.G.10.a.

Energy 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
H- Hydrogen atom anion
H Hydrogen atom
H+ Hydrogen atom cation
He- Helium atom anion
He+ Helium atom cation
Li- Lithium atom anion
Li Lithium atom
Li+ Lithium atom cation
Be Beryllium atom
Be+ Beryllium atom cation
B- Boron atom anion
B Boron atom
B+ Boron atom cation
C- Carbon atom anion
C Carbon atom
C+ Carbon atom cation
N- Nitrogen atom anion
N Nitrogen atom
N+ Nitrogen atom cation
O- Oxygen atom anion
O Oxygen atom
O+ Oxygen atom cation
F Fluorine atom
F+ Fluorine atom cation
Ne- Neon atom anion
Ne+ Neon atom cation
Na- Sodium atom anion
Na+ Sodium atom cation
Mg- Magnesium atom anion
Mg Magnesium atom
Mg+ Magnesium atom cation
Al- Aluminum atom anion
Al Aluminum atom
Al+ Aluminum atom cation
Si- Silicon atom anion
Si Silicon atom
Si+ Silicon atom cation
P- Phosphorus atom anion
P Phosphorus atom
P+ Phosphorus atom cation
S- Sulfur atom anion
S Sulfur atom
S+ Sulfur atom cation
Cl- Chlorine atom anion
Cl Chlorine atom
Cl+ Chlorine atom cation
Ar- Argon atom anion
Ar+ Argon atom cation
K- Potassium atom anion
K+ Potassium atom cation
Ca- Calcium atom anion
Ca+ Calcium atom cation
Cu- Copper atom anion
Cu+ Copper atom cation
Zn Zinc atom
Ge Germanium atom
Se- Selenium atom anion
Se+ Selenium atom cation
Br- Bromine atom anion
Br+ Bromine atom cation
Kr Krypton atom
H2- hydrogen diatomic anion
H2+ Hydrogen cation
He2+ helium dimer cation
HeH+ Helium hydride cation
LiH- lithium hydride anion
LiH Lithium Hydride
LiH+ lithium hydride cation
Li2- lithium dimer anion
Li2+ lithium diatomic cation
Be2- Beryllium dimer anion
Be2 Beryllium diatomic
Be2+ Beryllium diatomic cation
BeH- berylium monohydride anion
BeH+ beryllium monohydride cation
BH+ boron monohydride cation
B2- Boron diatomic anion
B2 Boron diatomic
B2 Boron diatomic
B2+ Boron diatomic cation
C2- carbon diatomic anion
C2 Carbon diatomic
C2 Carbon diatomic
C2+ carbon diatomic cation
C2+ carbon diatomic cation
BC- boron monocarbide anion
BC boron monocarbide
BC+ boron monocarbide cation
CH- methylidyne anion
CH Methylidyne
CH+ Methylidyne cation
CN- cyanide anion
CN Cyano radical
BN- boron nitride anion
BN boron nitride
BN+ boron nitride cation
N2- nitrogen diatomic anion
N2 Nitrogen diatomic
N2+ diatomic nitrogen cation
NH- Imidogen anion
NH Imidogen
NH+ imidogen cation
LiN+ Lithium Nitride cation
BeN- Beryllium mononitride anion
BeN Beryllium mononitride
BeN+ Beryllium mononitride cation
LiO- lithium oxide anion
LiO- lithium oxide anion
LiO+ lithium oxide cation
BO- boron monoxide anion
BO+ boron monoxide cation
O2- oxygen diatomic anion
O2 Oxygen diatomic
O2+ diatomic oxygen cation
NO- nitric oxide anion
NO- nitric oxide anion
NO Nitric oxide
NO+ nitric oxide cation
BeO- Beryllium monoxide anion
CO- carbon monoxide anion
CO Carbon monoxide
CO+ carbon monoxide cation
OH- hydroxide anion
OH Hydroxyl radical
OH+ hydoxyl cation
OH+ hydoxyl cation
CF- carbon monofluoride anion
CF Fluoromethylidyne
CF+ carbon monofluoride cation
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
F2- flourine diatomic anion
F2 Fluorine diatomic
F2+ flourine diatomic cation
HF Hydrogen fluoride
HF+ hydrogen fluoride cation
FO- flourine oxide anion
FO+ fluorine monoxide cation
BF- Boron monofluoride anion
BF Boron monofluoride
BF+ Boron monofluoride cation
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
NF- nitrogen monofluorine anion
NF nitrogen fluoride
NF nitrogen fluoride
NF+ nitrogen monofluoirde cation
DF Hydrofluoric acid-d
Ne2 Neon dimer
NeH+ neon hydrogen cation
NaLi lithium sodium
NaLi+ lithium sodium cation
NaO- sodium oxide anion
NaO+ sodium oxide cation
Na2- sodium dimer anion
Na2+ sodium dimer cation
NaF- sodium fluoride anion
NaF+ sodium fluoride cation
NaH- sodium hydride anion
NaH+ sodium hydride cation
MgO- magnesium oxide anion
MgO magnesium oxide
MgO+ magnesium oxide cation
MgF- magnesium fluoride anion
MgF+ magnesium fluoride cation
Mg2- magnesium dimer anion
Mg2+ magnesium dimer cation
MgH- magnesium monohydride anion
MgH+ magnesium monohydride cation
AlH- aluminum monohydride anion
AlH+ aluminum monohydride cation
AlO- Aluminum monoxide anion
AlO+ aluminum monoxide cation
AlF- Aluminum monofluoride anion
AlF Aluminum monofluoride
AlF+ Aluminum monofluoride cation
AlN- aluminum mononitride anion
AlN Aluminum nitride
AlN+ aluminum mononitride cation
Al2- aluminum dimer anion
Al2 Aluminum diatomic
Al2 Aluminum diatomic
Al2+ aluminum dimer cation
Si2- silcon dimer anion
Si2 Silicon diatomic
Si2+ silcon dimer cation
SiF- silicon monofluoride anion
SiF+ silicon monofluoride cation
SiN- silicon mononitride anion
SiN+ silicon mononitride cation
SiH- silicon monohydride anion
SiH Silylidyne
SiH+ silicon monohydride cation
SiC- silicon monocarbide anion
SiC silicon monocarbide
SiC+ silicon monocarbide cation
SiO- silicon monoxide anion
SiO Silicon monoxide
SiO+ silicon monoxide cation
PO- phosphorus monoxide anion
PO Phosphorus monoxide
PO+ phosphorus monoxide cation
PH- phosphorus monohydride anion
PH phosphorus monohydride
PH+ phosphorus monohydride cation
P2- phosphorus dimer anion
P2 Phosphorus diatomic
P2+ phosphorus dimer cation
SiP- Silicon monophosphide anion
SiP Silicon monophosphide
SiP+ Silicon monophosphide cation
CP- carbon monophosphide anion
CP+ carbon monophosphide cation
PF- phosphorus monofluoride anion
PF phosphorus monofluoride
PF+ phosphorus monofluoride cation
PN- phosphorus nitride anion
PN+ phosphorus nitride cation
SF- sulfur monofluoride anion
SF Monosulfur monofluoride
SF+ sulfur monofluoride cation
S2- sulfur dimer anion
S2 Sulfur diatomic
S2 Sulfur diatomic
S2+ sulfur dimer cation
PS- phosphorus monosulfide anion
PS+ phosphorus monosulfide cation
SiS- silicon monosulfide anion
SiS+ silicon monosulfide cation
BS- boron monosulfide anion
BS+ boron monosulfide cation
AlS- aluminum monosulfide anion
AlS+ aluminum monosulfide cation
BeS- Beryllium monosulfide anion
BeS+ Beryllium monosulfide cation
SO- sulfur monoxide anion
SO Sulfur monoxide
SO Sulfur monoxide
SO+ sulfur monoxide cation
SH- mercapto anion
SH Mercapto radical
SH+ sulfur monohydride cation
MgS- magnesium sulfide anion
MgS+ magnesium sulfide cation
NS- nitrogen sulfide anion
NS Mononitrogen monosulfide
NS+ nitrogen sulfide cation
CS- carbon monosulfide anion
CS+ carbon monosulfide cation
CCl- carbon monochloride anion
CCl+ carbon monochloride cation
ClF- clorine monofluoride anion
ClF Chlorine monofluoride
ClF+ clorine monofluoride cation
HCl Hydrogen chloride
HCl+ hydrogen chloride cation
NaCl- sodium chloride anion
NaCl+ sodium chloride cation
LiCl- lithium chloride anion
LiCl+ lithium chloride cation
Cl2- chlorine diatomic anion
Cl2 Chlorine diatomic
Cl2+ chlorine diatomic cation
BeCl- beryllium monochloride anion
BeCl+ beryllium monochloride cation
SiCl- silicon monochloride anion
SiCl+ silicon monochloride cation
NCl- nitrogen monochloride anion
NCl nitrogen monochloride
NCl+ nitrogen monochloride cation
AlCl- aluminum monochloride anion
AlCl Aluminum monochloride
AlCl+ aluminum monochloride cation
BCl- boron monochloride anion
BCl+ boron monochloride cation
MgCl- magnesium monochloride anion
MgCl+ magnesium monochloride cation
ClO- chlorine monoxide anion
ClO Monochlorine monoxide
ClO+ chlorine monoxide cation
SCl- sulfur monochloride anion
SCl+ sulfur monochloride cation
PCl- phosphorus monochloride anion
PCl phosphorus chloride
PCl+ phosphorus monochloride cation
ArH+ Argon hydride cation
NaK Sodium Potassium
KH Potassium hydride
KCl Potassium Chloride
KF Potassium Fluoride
LiK Lithium Potassium
ZnF+ Zinc monofluoride cation
Ge2 Germanium dimer
Ge2 Germanium dimer
GeH germylidene
GeO Germanium monoxide
As2 Arsenic diatomic
AsF Arsenic monofluoride
AsH Arsenic monohydride
AsO Arsenic monoxide
Se2- selenium dimer anion
Se2 Selenium diatomic
Se2+ selenium dimer cation
SeO- selenium monoxide anion
SeO Selenium monoxide
SeO+ selenium monoxide cation
HSe- selenium monohydride anion
HSe+ selenium monohydride cation
CSe- Carbon monoselenide anion
CSe+ Carbon monoselenide cation
SeS- selenium monosulfide anion
SeS+ selenium monosulfide cation
LiBr- lithium bromide cation
LiBr+ lithium bromide anion
NaBr- sodium bromide anion
NaBr+ sodium bromide cation
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
KBr Potassium Bromide
HBr hydrogen bromide
HBr+ hydrogen bromide cation
BrO Bromine monoxide
BrCl- bromine chloride anion
BrCl+ bromine chloride cation
BrF- bromine fluoride anion
BrF+ bromine fluoride cation
H3+ hydrogen trimer cation
BeH2 beryllium dihydride
CH2- methylene anion
CH2 Methylene
CH2 Methylene
CH2+ methylene cation
C2H- Ethynyl anion
C2H+ Ethynyl cation
C2H+ Ethynyl cation
C3+ carbon trimer cation
N3- azide anion
NH2- amino anion
NH2+ Amino cation
NH2+ Amino cation
NNH+ Dinitrogen monohydride cation
HCN- Hydrogen cyanide anion
HCN Hydrogen cyanide
HCN+ hydrogen cyanide cation
CO2- Carbon dioxide anion
CO2 Carbon dioxide
CO2+ Carbon dioxide cation
HCO- formyl anion
HCO+ Formyl cation
N2O Nitrous oxide
N2O+ Nitrous oxide cation
O3 Ozone
O3+ Ozone cation
NO2- Nitrogen dioxide anion
NO2+ Nitrogen dioxide cation
H2O- water anion
H2O Water
H2O+ water cation
HO2- Hydroperoxy anion
BO2- Boron dioxide anion
BO2+ Boron dioxide cation
HNO- Nitrosyl hydride anion
HNO Nitrosyl hydride
HNO+ Nitrosyl hydride cation
Li2O+ dilithium oxide cation
H2F+ dihydrogen fluoride cation
HCF Fluoromethylene
FHF- FHF-
FNO Nitrosyl fluoride
NF2+ Difluoroamino cation
CF2- Difluoromethylene anion
CF2 Difluoromethylene
CF2+ Difluoromethylene cation
MgH2 magnesium dihydride
AlH2- aluminum dihydride anion
AlH2+ aluminum dihydride cation
SiH2- silicon dihydride anion
SiH2 silicon dihydride
SiH2+ silicon dihydride cation
SiF2 Silicon difluoride
SiF2 Silicon difluoride
HPO+ HPO cation
PH2- Phosphino anion
PH2+ Phosphino cation
PO2+ Phosphorus dioxide cation
S3- Sulfur trimer anion
S3 Sulfur trimer
SF2+ sulfur difluoride cation
HCS- Thioformyl anion
HCS Thioformyl radical
HCS+ Thioformyl cation
OCS+ Carbonyl sulfide cation
CS2 Carbon disulfide
CS2+ Carbon disulfide cation
SO2- Sulfur dioxide anion
SO2 Sulfur dioxide
H2S Hydrogen sulfide
H2S+ Hydrogen sulfide cation
HNS- HNS-
HNS HNS
ClCN chlorocyanogen
CCl2- dichloromethylene anion
CCl2+ dichloromethylene cation
ClOO+ chloroperoxy cation
H2Cl+ dihydrogen monochloride cation
CaH2 Calcium Hydride
ZnCl2 Zinc dichloride
ZnCl2 Zinc dichloride
GeCl2 Germanium dichloride
GeO2 Germanium dioxide
GeH2 germylene
AsH2 Arsenic dihydride
H2Se+ Hydrogen selenide cation
BrOCl BrOCl
OBrO OBrO
BrOBr Bromine oxide
BrNO Nitrosyl bromide
BH3- boron trihydride anion
BH3 boron trihydride
BH3+ boron trihydride cation
BH3+ boron trihydride cation
C4+ Carbon tetramer cation
C2H2 Acetylene
C2H2+ acetylene cation
CCH2 vinylidene
CH3- methyl anion
C2N2+ Cyanogen cation
HN3 hydrogen azide
H2CN+ H2CN+
HCNH+ HCNH+
CNH2+ CNH2+
NH3 Ammonia
NH3+ ammonia cation
N2H2 trans-diazine
ONNO NO dimer
CO3-2 carbonate
HCO2- formate anion
H3O+ hydronium
H2O2 Hydrogen peroxide
H2O2+ Hydrogen peroxide cation
HNO2+ nitrous acid cation
H2CO- formaldehyde anion
H2CO Formaldehyde
H2CO+ formaldehyde cation
HOCO Hydrocarboxyl radical
HOCO Hydrocarboxyl radical
HOCO+ Hydrocarboxyl cation
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
CH2F fluoromethyl radical
HCCF+ fluoroacetylene cation
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
BF3- Borane, trifluoro- anion
BF3 Borane, trifluoro-
BF3+ boron trifluoride cation
NH2F monofluoroamine
AlH3- aluminum trihydride anion
AlH3 aluminum trihydride
AlH3+ aluminum trihydride cation
AlH3+ aluminum trihydride cation
SiH3- silyl anion
SiH3+ silyl cation
P4 Phosphorus tetramer
PH3 Phosphine
PH3+ Phosphine cation
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
H2CS Thioformaldehyde
H2S2 HSSH
H3S+ H3S+
SiCl3+ trichlorosilyl cation
NH2Cl chloramine
COFCl Carbonic chloride fluoride
COHCl Formyl chloride
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
C2Cl2+ dichloroacetylene cation
NCl3 nitrogen trichloride
BCl3 Borane, trichloro-
GeH3 germyl radical
AsF3 Arsenic trifluoride
AsH3 Arsine
AsH3+ Arsine cation
COHBr COHBr
CH2Cl chloromethyl radical
CH2Cl chloromethyl radical
COBr2 Carbonic dibromide
BrONO Bromine nitrite
BH4- borohydride anion
CH4 Methane
CH4+ Methane cation
CH4+ Methane cation
CH4+ Methane cation
C2H3 vinyl
C2H3+ vinyl cation
C2H3+ vinyl cation
HCCCN+ Cyanoacetylene cation
CH2NN diazomethane
NH4+ ammonium cation
CH2CO+ Ketene cation
C3O2+ Carbon suboxide cation
HCOOH Formic acid
HCO3- bicarbonate anion
CH2OH+ hydroxymethyl cation
CH3O- methoxy anion
H3O2+ hydrogen peroxide, protonated
BF4- tetrafluoroboron anion
AlH4- Aluminum tetrahydride anion
SiH4 Silane
PH4+ phosphonium cation
PO4-3 phosphate
SO4-2 sulfate
HSO3 HOSO2
SO2F2 Sulfuryl fluoride
HClO3 Chloric Acid
HClO3 Chloric Acid
ClONO2 Chlorine nitrate
GeF4 Germanium tetrafluoride
GeH4 Germane
CH2ClBr Methane, bromochloro-
CBrClF2 Methane, bromochlorodifluoro-
CHBrCl2 Methane, bromodichloro-
CBr2F2 Methane, dibromodifluoro-
CBrCl3 Methane, bromotrichloro-
CHClBr2 Methane, dibromochloro-
CHBrF2 Methane, bromodifluoro-
HBHHBH Diborane(4) C2V
B2H4 Diborane(4) D2d
C3H3+ cyclopropenyl cation
C4H2+ diacetlyene cation
C2H4- Ethylene anion
C2H4+ Ethylene cation
C3H3- Propargyl anion
C3H3+ Propargyl cation
CH3CH methylmethylene
CH3CN+ Acetonitrile cation
CH3CN+ Acetonitrile cation
CH2NH2+ methyleneamine cation
CH2OOH CH2OOH
C2O4-2 oxalate anion
CH3OO- methylperoxy anion
H2CO3 Carbonic acid
CH2CHO Vinyloxy radical
CH3CO+ acetyl cation
CH3OCl methyl hypochlorite
CH3SeH Methane selenol
CH2CCH2 allene
CH3COO- acetate anion
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
C2H4F2 1,2-difluoroethane
H3PO4 Phosphoric Acid
GeH3CH3 methyl germane
HOCH2COOH Hydroxyacetic acid
C2H5OO ethylperoxy radical
C5H5- cylopentadienyl anion
SF5CF3 Sulfur, pentafluoro(trifluoromethyl)-
C5H7 cyclopentenyl radical
C5H8 1-pentyne
C3H7ONO Propyl nitrite
As(CH3)3 trimethyl arsine
C6H12 2-Hexene, (Z)-