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The format allows a wide range of <jats:italic>ab initio<\/jats:italic> quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.<\/jats:p>","DOI":"10.1186\/1758-2946-4-15","type":"journal-article","created":{"date-parts":[[2012,8,7]],"date-time":"2012-08-07T10:13:59Z","timestamp":1344334439000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":25,"title":["The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem"],"prefix":"10.1186","volume":"4","author":[{"given":"Weerapong","family":"Phadungsukanan","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Markus","family":"Kraft","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Joe A","family":"Townsend","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Peter","family":"Murray-Rust","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2012,8,7]]},"reference":[{"key":"340_CR1","volume-title":"Gaussian 03, Revision C.02 2003","author":"MJ Frisch","year":"2004","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JAJr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA: Gaussian 03, Revision C.02 2003. 2004, Gaussian, Inc., Wallingford, CT"},{"key":"340_CR2","doi-asserted-by":"publisher","first-page":"1347","DOI":"10.1002\/jcc.540141112","volume":"14","author":"M Schmidt","year":"1993","unstructured":"Schmidt M, Baldridge K, Boatz J, Elbert S, Gordon M, Jensen J, Koseki S, Matsunaga N, Nguyen K, SSu T, Windus DupuisM, Montgomery J: General Atomic and Molecular Electronic Structure System. 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