CCCBDB Diatomics1

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	H	He	Li	Be	B	C	N	O	F	Ne	Na	Mg	Al	Si	P	S	Cl	Ar	K	Ca	Sc	Ti	V	Cr	Cu	Zn	Ga	Ge	As	Se	Br	Kr	Sb	Te	I	Xe
H	H₂ H₂⁺ H₂^- HD D₂	HeH HeH⁺	LiH LiH⁺ LiH^-	BeH BeH⁺ BeH^-	BH BH⁺ BH^-	CH CH⁺ CH^-	NH NH⁺ NH^-	OH OH⁺ OH^- DO	HF HF⁺ HF^- DF	NeH NeH⁺	NaH NaH⁺ NaH^-	MgH MgH⁺ MgH^-	AlH AlH⁺ AlH^-	SiH SiH⁺ SiH^-	PH PH⁺ PH^-	HS HS⁺ HS^- DS	HCl HCl⁺ HCl^- DCl	ArH⁺	KH KH⁺	CaH CaH⁺	ScH ScH⁺	TiH		CrH CrH⁺	CuH	ZnH ZnH⁺	GaH GaH⁺	GeH GeH⁺	AsH AsH⁺	HSe HSe⁺ HSe^-	HBr HBr⁺ HBr^-	KrH⁺	SbH	TeH	HI HI⁺	XeH⁺
He	HeH HeH⁺	He₂⁺	HeLi⁺
Li	LiH LiH⁺ LiH^-	HeLi⁺	Li₂ Li₂⁺ Li₂^-	LiBe	LiB	LiC	LiN LiN⁺	LiO LiO⁺ LiO^-	LiF LiF⁺ LiF^-	LiNe⁺	NaLi NaLi⁺ NaLi^-	LiMg	LiAl		LiP	LiS LiS⁺	LiCl LiCl⁺ LiCl^-		LiK											LiSe	LiBr LiBr⁺ LiBr^-				LiI
Be	BeH BeH⁺ BeH^-		LiBe	Be₂ Be₂⁺ Be₂^-	BeB	BeC	BeN BeN⁺ BeN^-	BeO BeO⁺ BeO^-	BeF BeF⁺ BeF^-		NaBe	BeMg				BeS BeS⁺ BeS^-	BeCl BeCl⁺ BeCl^-
B	BH BH⁺ BH^-		LiB	BeB	B₂ B₂⁺ B₂^-	BC BC⁺ BC^-	BN BN⁺ BN^-	BO BO⁺ BO^-	BF BF⁺ BF^-				BAl	BSi	BP	BS BS⁺ BS^-	BCl BCl⁺ BCl^-										BGa				BBr
C	CH CH⁺ CH^-		LiC	BeC	BC BC⁺ BC^-	C₂ C₂⁺ C₂^-	CN CN⁺ CN^-	CO CO⁺ CO^-	CF CF⁺ CF^-				AlC	SiC SiC⁺ SiC^-	CP CP⁺ CP^-	CS CS⁺ CS^-	CCl CCl⁺ CCl^-			CaC								GeC		CSe CSe⁺ CSe^-	CBr
N	NH NH⁺ NH^-		LiN LiN⁺	BeN BeN⁺ BeN^-	BN BN⁺ BN^-	CN CN⁺ CN^-	N₂ N₂⁺ N₂^-	NO NO⁺ NO^-	NF NF⁺ NF^-			MgN	AlN AlN⁺ AlN^-	SiN SiN⁺ SiN^-	PN PN⁺ PN^-	NS NS⁺ NS^-	NCl NCl⁺ NCl^-					TiN					GaN		AsN	NSe	NBr		SbN
O	OH OH⁺ OH^- DO		LiO LiO⁺ LiO^-	BeO BeO⁺ BeO^-	BO BO⁺ BO^-	CO CO⁺ CO^-	NO NO⁺ NO^-	O₂ O₂⁺ O₂^- O₂^--	FO FO⁺ FO^-		NaO NaO⁺ NaO^-	MgO MgO⁺ MgO^-	AlO AlO⁺ AlO^-	SiO SiO⁺ SiO^-	PO PO⁺ PO^-	SO SO⁺ SO^-	ClO ClO⁺ ClO^-		KO KO⁺	CaO	ScO	TiO	VO		CuO	ZnO	GaO	GeO GeO⁺	AsO	SeO SeO⁺ SeO^-	BrO BrO⁺ BrO^-			TeO	IO
F	HF HF⁺ HF^- DF		LiF LiF⁺ LiF^-	BeF BeF⁺ BeF^-	BF BF⁺ BF^-	CF CF⁺ CF^-	NF NF⁺ NF^-	FO FO⁺ FO^-	F₂ F₂⁺ F₂^-		NaF NaF⁺ NaF^-	MgF MgF⁺ MgF^-	AlF AlF⁺ AlF^-	SiF SiF⁺ SiF^-	PF PF⁺ PF^-	SF SF⁺ SF^-	ClF ClF⁺ ClF^-		KF	CaF	ScF				CuF	ZnF ZnF⁺ ZnF^-	GaF GaF⁺	GeF GeF⁺	AsF	SeF	BrF BrF⁺ BrF^-		SbF		IF
Ne	NeH NeH⁺		LiNe⁺							Ne₂ Ne₂⁺
Na	NaH NaH⁺ NaH^-		NaLi NaLi⁺ NaLi^-	NaBe				NaO NaO⁺ NaO^-	NaF NaF⁺ NaF^-		Na₂ Na₂⁺ Na₂^-	NaMg	NaAl			NaS	NaCl NaCl⁺ NaCl^-		NaK NaK⁺												NaBr NaBr⁺ NaBr^-				NaI
Mg	MgH MgH⁺ MgH^-		LiMg	BeMg			MgN	MgO MgO⁺ MgO^-	MgF MgF⁺ MgF^-		NaMg	Mg₂ Mg₂⁺ Mg₂^-				MgS MgS⁺ MgS^-	MgCl MgCl⁺ MgCl^-
Al	AlH AlH⁺ AlH^-		LiAl		BAl	AlC	AlN AlN⁺ AlN^-	AlO AlO⁺ AlO^-	AlF AlF⁺ AlF^-		NaAl		Al₂ Al₂⁺ Al₂^-		AlP	AlS AlS⁺ AlS^-	AlCl AlCl⁺ AlCl^-										AlGa				AlBr				AlI
Si	SiH SiH⁺ SiH^-				BSi	SiC SiC⁺ SiC^-	SiN SiN⁺ SiN^-	SiO SiO⁺ SiO^-	SiF SiF⁺ SiF^-					Si₂ Si₂⁺ Si₂^-	SiP SiP⁺ SiP^-	SiS SiS⁺ SiS^-	SiCl SiCl⁺ SiCl^-											SiGe		SiSe SiSe⁺	SiBr SiBr⁺
P	PH PH⁺ PH^-		LiP		BP	CP CP⁺ CP^-	PN PN⁺ PN^-	PO PO⁺ PO^-	PF PF⁺ PF^-				AlP	SiP SiP⁺ SiP^-	P₂ P₂⁺ P₂^-	PS PS⁺ PS^-	PCl PCl⁺ PCl^-										GaP		AsP	PSe	PBr SBr⁺
S	HS HS⁺ HS^- DS		LiS LiS⁺	BeS BeS⁺ BeS^-	BS BS⁺ BS^-	CS CS⁺ CS^-	NS NS⁺ NS^-	SO SO⁺ SO^-	SF SF⁺ SF^-		NaS	MgS MgS⁺ MgS^-	AlS AlS⁺ AlS^-	SiS SiS⁺ SiS^-	PS PS⁺ PS^-	S₂ S₂⁺ S₂^-	SCl SCl⁺ SCl^-			CaS						ZnS	GaS	GeS	AsS	SeS SeS⁺ SeS^-	SBr
Cl	HCl HCl⁺ HCl^- DCl		LiCl LiCl⁺ LiCl^-	BeCl BeCl⁺ BeCl^-	BCl BCl⁺ BCl^-	CCl CCl⁺ CCl^-	NCl NCl⁺ NCl^-	ClO ClO⁺ ClO^-	ClF ClF⁺ ClF^-		NaCl NaCl⁺ NaCl^-	MgCl MgCl⁺ MgCl^-	AlCl AlCl⁺ AlCl^-	SiCl SiCl⁺ SiCl^-	PCl PCl⁺ PCl^-	SCl SCl⁺ SCl^-	Cl₂ Cl₂⁺ Cl₂^-		KCl	CaCl		TiCl			CuCl	ZnCl	GaCl GaCl⁺	GeCl GeCl⁺	AsCl	SeCl	BrCl BrCl⁺ BrCl^-		SbCl		ICl
Ar	ArH⁺																	Ar₂ Ar₂⁺
K	KH KH⁺		LiK					KO KO⁺	KF		NaK NaK⁺						KCl		K₂												KBr				KI
Ca	CaH CaH⁺					CaC		CaO	CaF							CaS	CaCl			Ca₂											CaBr
Sc	ScH ScH⁺							ScO	ScF
Ti	TiH						TiN	TiO									TiCl
V								VO
Cr	CrH CrH⁺
Cu	CuH							CuO	CuF								CuCl								Cu₂
Zn	ZnH ZnH⁺							ZnO	ZnF ZnF⁺ ZnF^-							ZnS	ZnCl
Ga	GaH GaH⁺				BGa		GaN	GaO	GaF GaF⁺				AlGa		GaP	GaS	GaCl GaCl⁺										Ga₂		GaAs		GaBr
Ge	GeH GeH⁺					GeC		GeO GeO⁺	GeF GeF⁺					SiGe		GeS	GeCl GeCl⁺											Ge₂		GeSe
As	AsH AsH⁺						AsN	AsO	AsF						AsP	AsS	AsCl										GaAs		As₂	AsSe
Se	HSe HSe⁺ HSe^-		LiSe			CSe CSe⁺ CSe^-	NSe	SeO SeO⁺ SeO^-	SeF					SiSe SiSe⁺	PSe	SeS SeS⁺ SeS^-	SeCl											GeSe	AsSe	Se₂ Se₂⁺ Se₂^-	SeBr
Br	HBr HBr⁺ HBr^-		LiBr LiBr⁺ LiBr^-		BBr	CBr	NBr	BrO BrO⁺ BrO^-	BrF BrF⁺ BrF^-		NaBr NaBr⁺ NaBr^-		AlBr	SiBr SiBr⁺	PBr SBr⁺	SBr	BrCl BrCl⁺ BrCl^-		KBr	CaBr							GaBr			SeBr	Br₂ Br₂⁺ Br₂^-				IBr
Kr	KrH⁺
Sb	SbH						SbN		SbF								SbCl
Te	TeH							TeO																										Te₂
I	HI HI⁺		LiI					IO	IF		NaI		AlI				ICl		KI												IBr				I₂ I₂⁺
Xe	XeH⁺

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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List of Diatomics in the CCCBDB