| Acetic acid | acetic acid | C2H4O2 | C 1s | ai-0cckk.os | RI&88 |
| Acetic acid | acetic acid | C2H4O2 | O 1s | ai-0ookk.os | RI&88 |
| Acetic Anhydride | acetic anhydride | C4H6O3 | C1s | ko-0cckk.os | LCH03 |
| Acetic Anhydride | acetic anhydride | C4H6O3 | O1s | ko-0ookk.os | LCH03 |
| Acetone | acetone | C3H6O | 01s | at-0ookk.os | RI&88 |
| Acetone | acetone | C3H6O | C1s | at-0cckk.os | RI&88 |
| Acetonitrile | acetonitrile | C2H3N | C 1s | an-0cckk.os | HTM89 |
| Acetonitrile | acetonitrile | C2H3N | N 1s | an-0nnkk.os | HTM89 |
| AcetylAcetone | acetylacetone | C5H8O2 | C1s | kp-0cckk.os | LCH03 |
| AcetylAcetone | acetylacetone | C5H8O2 | O1s | kp-0ookk.os | LCH03 |
| Acetylene | acetylene | C2H2 | C 1s | ae-0cckk.os | HB77 |
| Acrylic acid | acrylic acid | C3H4O2 | C 1s | ac-0cckk.os | IH88 |
| Acrylic acid | acrylic acid | C3H4O2 | O 1s | ac-0ookk.os | IH88 |
| Adamantine | adamantine | C10H16 | C 1s | am-0cckk.os | HI88a |
| Air (background) | air (background | N2 | N 1s | ab-0nnkk.os | UP |
| Air (background) | air (background | N2 | N 1s, O 1s | ab-0nokk.os | UP |
| Air (background) | air (background | O2 | O 1s | ab-0ookk.os | UP |
| alanine | alanine | CH7NO2 | 01s | ah-0ookk.os | GH01 |
| alanine | alanine | CH7NO2 | C1s | ah-0cckk.os | GH01 |
| alanine | alanine | CH7NO2 | C1s | ah-1cckk.os | CG04 |
| alanine | alanine | CH7NO2 | N1s | ah-0nnkk.os | GH01 |
| Allylic alcohol | allylic alcohol | C3H6O | C 1s | al-0cckk.os | IH88 |
| Allylic alcohol | allylic alcohol | C3H6O | O 1s | al-0ookk.os | IH88 |
| Aniline | aniline | C6H7N | C 1s | ay-0cckk.os | TUH96 |
| Aniline | aniline | C6H7N | N 1s | ay-0nnkk.os | TUH96 |
| anisole | anisole | C7H8O | C 1s | vl-0cckk.os | UH97 |
| anisole | anisole | C7H8O | O 1s | vl-0ookk.os | UH97 |
| Anthracene | anthracene | C14H10 | C1s | kt-0cckk.os | GT&03 |
| 1-azido adamantane | azido adamantane | C9H15N3 | C 1s | uu-0cckk.os |
| 1-azido adamantane | azido adamantane | C9H15N3 | N 1s | uu-0nnkk.os |
| azido trimethylsilane | azido trimethylsilane | C3H9N3Si | C 1s | uw-0cckk.os | UP |
| azido trimethylsilane | azido trimethylsilane | C3H9N3Si | N 1s | uw-0nnkk.os | UP |
| Azulene | azulene | C10H8 | C 1s | az-0cckk.os | HT&89 |
| Benzaldehyde | benzaldehyde | C7H6O | C 1s | bn-0cckk.os | HU&92 |
| Benzaldehyde | benzaldehyde | C7H6O | O 1s | bn-0ookk.os | HU&92 |
| 1,2-Benzanthracene | benzanthracene | C18H12 | C1s | kx-0cckk.os | GT&03 |
| Benzene | benzene | C6H6 | C 1s | bz-0cckk.os | HF&87 |
| Benzenechromium tricarbonyl | benzenechromium tricarbonyl | C9CrH6O3 | C 1s | ca-0cckk.os | WHR92 |
| Benzenechromium tricarbonyl | benzenechromium tricarbonyl | C9CrH6O3 | O 1s | ca-0ookk.os | WHR92 |
| Benzoic Anhydride | benzoic anhydride | C14H10O3 | C 1s | vk-0cckk.os | LUH97 |
| Benzonitrile | benzonitrile | C7H5N | C 1s | bq-0cckk.os | H92a |
| Benzonitrile | benzonitrile | C7H5N | N 1s | bq-0nnkk.os | H92a |
| Benzoquinone, 1,4- | benzoquinone | C6H4O2 | C 1s | qb-0cckk.os | FH92 |
| Benzoquinone, 1,4- | benzoquinone | C6H4O2 | O 1s | qb-0ookk.os | FH92 |
| 1,3,5,2,4-benzotrithiadiazepine | benzotrithiadiazepine | C6H4N2S3 | C 1s | bv-0cckk.os | HD&91 |
| 1,3,5,2,4-benzotrithiadiazepine | benzotrithiadiazepine | C6H4N2S3 | N 1s | bv-0nnkk.os | HD&91 |
| 1,3,5,2,4-benzotrithiadiazepine | benzotrithiadiazepine | C6H4N2S3 | S 2p,2s | bv-0sskk.os | HD&91 |
| 2,1,3-benzotrithiadiazole | benzotrithiadiazole | C6H4N2S | C 1s | bw-0cckk.os | HD&91 |
| 2,1,3-benzotrithiadiazole | benzotrithiadiazole | C6H4N2S | N 1s | bw-0nnkk.os | HD&91 |
| 2,1,3-benzotrithiadiazole | benzotrithiadiazole | C6H4N2S | S 2p,2s | bw-0sskk.os | HD&91 |
| benzyl carbamate | benzyl carbamate | C8H9NO | C 1s | im-0cckk.os | UH&95b |
| benzyl carbamate | benzyl carbamate | C8H9NO | N 1s | im-0nnkk.os | UH&95b |
| benzyl carbamate | benzyl carbamate | C8H9NO | O 1s | im-0ookk.os | UH&95b |
| Bis(1,2-dicarbollyl)nickel(IV) | bis(1,2-dicarbollyl)nickel(iv | B18C4H22Ni | B 1s | nd-0bbkk.os | HLD91 |
| Bis(1,2-dicarbollyl)nickel(IV) | bis(1,2-dicarbollyl)nickel(iv | B18C4H22Ni | C 1s | nd-0cckk.os | HLD91 |
| Bis(cyclopentadienyl)manganese | bis(cyclopentadienyl)manganese | C10H10Mn | C 1s | mx-0cckk.os | HWR89 |
| Bis(cyclopentyl)magnesium | bis(cyclopentyl)magnesium | C10H10Mg | C 1s | mp-0cckk.os | WRH89 |
| bis(dimethylamino)dimethylsilane | bis(dimethylamino)dimethylsilane | C6H16N2Si | C 1s | uj-0cckk.os | UH+94b |
| bis(dimethylamino)dimethylsilane | bis(dimethylamino)dimethylsilane | C6H16N2Si | N 1s | uj-0nnkk.os | UH+94b |
| bis(dimethylamino)dimethylsilane | bis(dimethylamino)dimethylsilane | C6H16N2Si | Si 2p | uj-0sill.os | UH+94b |
| Bis(t-Butyl)peroxide | bis(t-butyl)peroxide | C8H18O2 | C 1s | bp-0cckk.os | MI&87 |
| Bis(t-Butyl)peroxide | bis(t-butyl)peroxide | C8H18O2 | O 1s | bp-0ookk.os | MI&87 |
| Bis(trifluoromethyl) peroxide | bis(trifluoromethyl) peroxide | C2F6O2 | C 1s | px-0cckk.os | MI&87 |
| Bis(trifluoromethyl) peroxide | bis(trifluoromethyl) peroxide | C2F6O2 | F 1s | px-0ffkk.os | MI&87 |
| Bis(trifluoromethyl) peroxide | bis(trifluoromethyl) peroxide | C2F6O2 | O 1s | px-0ookk.os | MI&87 |
| bis-benzenechromium | bis-benzenechromium | C12CrH12 | C 1s | cz-0cckk.os | WHR92 |
| Biuret | biuret | C2H5N3O2 | C 1s | bu-0cckk.os | LCH03 |
| Biuret | biuret | C2H5N3O2 | N 1s | bu-0nnkk.os | LCH03 |
| Borazine | borazine | B3H6N3 | B 1s | bo-0bbkk.os | DG&86 |
| Borazine | borazine | B3H6N3 | N 1s | bo-0nnkk.os | DG&86 |
| Boron | boron | B | B 1s | aaa-bbkk.os | SF |
| borontrifluoride | borontrifluoride | BF3 | B 1s | bf-0bbkk.os | EA&91 |
| borontrifluoride | borontrifluoride | BF3 | F 1s | bf-0ffkk.os | EA&91 |
| 3-Bu-thiophene | bu-thiophene | C8H13S | C 1s | sb-0cckk.os | HT&90 |
| 3-Bu-thiophene | bu-thiophene | C8H13S | S 2p | sb-0ssl3.os | HT&90 |
| Butadiene | butadiene | C4H8 | C 1s | bt-0cckk.os | MC&87 |
| butadiene-iron-tricarbonyl | butadiene-iron-tricarbonyl | C7FeH6O3 | C 1s | fs-0cckk.os | WRH92 |
| butadiene-iron-tricarbonyl | butadiene-iron-tricarbonyl | C7FeH6O3 | Fe 2p | fs-0fell.os | WRH92 |
| butadiene-iron-tricarbonyl | butadiene-iron-tricarbonyl | C7FeH6O3 | O 1s | fs-0ookk.os | WRH92 |
| n-Butane | butane | C4H10 | C 1s | ba-0cckk.os | HI&87 |
| Butyl acrylate | butyl acrylate | C7H12O2 | C 1s | be-0cckk.os | LUH97 |
| Butyl acrylate | butyl acrylate | C7H12O2 | O 1s | be-0ookk.os | LUH97 |
| t-Butyl alcohol | butyl alcohol | C4H10O | C 1s | tl-0cckk.os | MI&87 |
| t-Butyl alcohol | butyl alcohol | C4H10O | O 1s | tl-0ookk.os | MI&87 |
| t-butyl-ferrocene | butyl-ferrocene | C14FeH18 | C 1s | dc-0cckk.os | WRH92 |
| t-butyl-ferrocene | butyl-ferrocene | C14FeH18 | Fe 2p | dc-0fel3.os | WRH92 |
| butylated-hydroxytoluene | butylated-hydroxytoluene | C15H24O | C 1s | vt-0cckk.os | LUH97 |
| butylated-hydroxytoluene | butylated-hydroxytoluene | C15H24O | O 1s | vt-0ookk.os | LUH97 |
| 2-Butyne | butyne | C4H6 | C 1s | by-0cckk.os | RI&88 |