| Name | Formula | Alpha Formula | Edge | Filename | Citation |
| Methoxyalkilyd.tricobalt nonacarbonyl | Co3(CO)9COCH3 | C11Co3H3O10 | Co 2p | mf-0coll.os | HM&93 |
| Methoxyalkilyd.tricobalt nonacarbonyl | Co3(CO)9COCH3 | C11Co3H3O10 | O 1s | mf-0ookk.os | HM&93 |
| Methoxyalkyd.tricobalt nonacarbonyl | Co3(CO)9COCH3 | C11Co3H3O10 | C 1s | mf-0cckk.os | HM&93 |
| Cyclooctatetraeneiron tricarbonyl | C8H8Fe(CO)3 | C11FeH8O3 | C 1s | fq-0cckk.os | RI&88 |
| Cyclooctatetraeneiron tricarbonyl | C8H8Fe(CO)3 | C11FeH8O3 | Fe 2p | fq-0llkk.os | WRH92 |
| cyclooctatetraene-iron-tricarbonyl | c-C8H8Fe(CO)3 | C11FeH8O3 | O 1s | fq-0ookk.os | WRH92 |
| TDI bis methyl urethane | 2,? (MeO2CNH)2Ph-Me | C11H13N2O4 | C 1s | up-0cckk.os | |
| TDI bis methyl urethane | 2,? (MeO2CNH)2Ph-Me | C11H13N2O4 | N 1s | up-0nnkk.os | |
| TDI bis methyl urethane | 2,? (MeO2CNH)2Ph-Me | C11H13N2O4 | O 1s | up-0ookk.os | |
| Carbene saturated | C11H20N2 | C11H20N2 | C 1s | vz-0cckk.os | LU+99 |
| Carbene saturated | C11H20N2 | C11H20N2 | N 1s | vz-0nnkk.os | LU+99 |
| Carbene Unsaturated | C11H20N2 | C11H20N2 | C 1s | vy-0cckk.os | LU+99 |
| Carbene Unsaturated | C11H20N2 | C11H20N2 | N 1s | vy-0nnkk.os | LU+99 |
| Carbene saturated #2 | C11H24N2 | C11H24N2 | C 1s | vw-0cckk.os | LU+99 |
| Carbene saturated #2 | C11H24N2 | C11H24N2 | N 1s | vw-0nnkk.os | LU+99 |
| bis-benzenechromium | Cr(Bz)2 | C12CrH12 | C 1s | cz-0cckk.os | WHR92 |
| Vinylferrocene | CH2CHC5H4FeC5H5 | C12FeH12 | C 1s | fu-0cckk.os | RI&88 |
| Phenyl Ether | PH(O)PH | C12H10O | C1s | kh-0cckk.os | |
| Vinylferrocene | CH2CHC5H4FeC5H5 | C12H12Fe | Fe 2p | fu-0llkk.os | RI&88 |
| Cyclopentyl-rhenium-carbonyl-nitrogen | Cp*Re(CO)2N2 | C12H15N2O2Re | C 1s | rn-0cckk.os | HS92 |
| Cyclopentyl-rhenium-carbonyl-nitrogen | Cp*Re(CO)2N2 | C12H15N2O2Re | N 1s | rn-0nnkk.os | HS92 |
| Cyclopentyl-rhenium-carbonyl-nitrogen | Cp*Re(CO)2N2 | C12H15N2O2Re | O 1s | rn-0ookk.os | HS92 |
| 3-octyl-thiophene | C8H17-C4H4S | C12H21S | C 1s | sx-0cckk.os | HT&89 |
| 3-octyl-thiophene | C8H17-C4H4S | C12H21S | S 2p | sx-0ssl3.os | HT&89 |
| tetrakisttrimethylsilyl-silane | Si[Si(CH3)3]4 | C12H36Si5 | C 1s | sj-0cckk.os | W92 |
| tetrakisttrimethylsilyl-silane | Si[Si(CH3)3]4 | C12H36Si5 | Si 2p | sj-0sil3.os | W92 |
| diphenyl carbonate | (C6H5O)2CO | C13H10O3 | C 1s | gp-0cckk.os | HW&91 |
| diphenylmethane | (C6H5)2CH2 | C13H12 | C 1s | ih-0cckk.os | UH&95b |
| N,N-diphenyl urea | (C6H5NH)2CO | C13H12N2O | C 1s | ij-0cckk.os | UH&95b |
| N,N-diphenyl urea | (C6H5NH)2CO | C13H12N2O | N 1s | ij-0nnkk.os | UH&95b |
| N,N-diphenyl urea | (C6H5NH)2CO | C13H12N2O | O 1s | ij-0ookk.os | UH&95b |
| TDI bis ethyl urethane | C13H17N2O4 | C13H17N2O4 | C 1s | ja-0cckk.os | UHR95 |
| TDI bis ethyl urethane | C13H17N2O4 | C13H17N2O4 | N 1s | ja-0nnkk.os | UHR95 |
| TDI bis ethyl urethane | C13H17N2O4 | C13H17N2O4 | O 1s | ja-0ookk.os | UHR95 |
| t-butyl-ferrocene | (C5H5)Fe(C5H4-C(CH3)3) | C14FeH18 | C 1s | dc-0cckk.os | WRH92 |
| t-butyl-ferrocene | (C5H5)Fe(C5H4-C(CH3)3) | C14FeH18 | Fe 2p | dc-0fel3.os | WRH92 |
| Anthracene | C14H10 | C14H10 | C1s | kt-0cckk.os | |
| Phenanthrene | C14H10 | C14H10 | C1s | kw-0cckk.os | |
| Benzoic Anhydride | C14H10O3 | C14H10O3 | C 1s | vk-0cckk.os | LUH97 |
| 3-decyl-thiophene | C10H21-C4H4S | C14H25S | C 1s | sd-0cckk.os | HT&90 |
| butylated-hydroxytoluene | t-(Bu)2-Me-Bz-OH | C15H24O | C 1s | vt-0cckk.os | LUH97 |
| butylated-hydroxytoluene | t-(Bu)2-Me-Bz-OH | C15H24O | O 1s | vt-0ookk.os | LUH97 |
| trimer of imidazole | (C3N2(CN)2)3 | C15N12 | C 1s | tm-0cckk.os | |
| Pyrene | C16H10 | C16H10 | C1s | ku-0cckk.os | |
| Toluene ethyl urea | C16H19N4O2 | C16H19N4O2 | C1s | ky-0cckk.os | |
| 1,2-Benzanthracene | C18H12 | C18H12 | C1s | kx-0cckk.os | |
| Triphenylene | C18H12 | C18H12 | C1s | kv-0cckk.os | |
| triphenyl silanol | Ph3SiOH | C18H16OSi | C 1s | a2-0cckk.os | UT+97 |
| triphenyl silanol | Ph3SiOH | C18H16OSi | O 1s | a2-0ookk.os | Ut+97 |
| triphenyl silanol | Ph3SiOH | C18H16OSi | Si 2p | a2-0sill.os | Ut+97 |
| MDI bis ethyl urethane | C19H22N2O4 | C19H22N2O4 | C 1s | je-0cckk.os | UHR95 |
| 2,4,6-triphenoxy-1,3,5-triazine | (Ph-O)3-C3N3 | C21H15N3O3 | C 1s | in-0cckk.os | UHR92 |
| 2,4,6-triphenoxy-1,3,5-triazine | (Ph-O)3-C3N3 | C21H15N3O3 | N 1s | in-0nnkk.os | UHR92 |
| 2,4,6-triphenoxy-1,3,5-triazine | (Ph-O)3-C3N3 | C21H15N3O3 | O 1s | in-0ookk.os | UHR92 |
| triphenyl isocyanurate | C21H15N3O3 | C21H15N3O3 | C 1s | jh-0cckk.os | UHR92 |
| N,N,N-tritolyl isocyanurate | C24H21N3O3 | C24H21N3O3 | yi-0cckk.os | ||
| tetraphenylcyclopentadienone | C5(O)(PH)5 | C29H20O | C1s | kj-0cckk.os | |
| Phthalocyanine | C32H16N8 | C32H16N8 | C 1s | zc-0cckk.os | RSH93 |
| iron-phthalocyanine | Fe-C32H16N8 | C32H16N8Fe | C 1s | zf-0cckk.os | RSH93 |
| zinc-phthalocyanine | Zn-C32H16N8 | C32H16N8Zn | C 1s | zz-0cckk.os | RSH92 |
| nickel-phthalocyanine | Ni-C32H16N8 | C32H16NiN8 | C 1s | zn-0cckk.os | RSH93 |
| nickel-phthalocyanine | Ni-C32H16N8 | C32H16NiN8 | N 1s | zn-0nnkk.os | RSH93 |