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Here, solution and crystalline X-ray absorption spectroscopies have been combined with time-dependent density functional theory calculations to demonstrate the dominantly\n            <jats:inline-formula>\n              <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"pnas.1315734110i1.gif\"\/>\n            <\/jats:inline-formula>\n            (ferric-superoxide) character of solution oxyhemoglobin. It is also shown that,\n            <jats:italic>in crystallo<\/jats:italic>\n            , a dominantly Fe\n            <jats:sup>2+<\/jats:sup>\n            -O\n            <jats:sub>2<\/jats:sub>\n            (ferrous-dioxygen) character is favored, indicating multiconfigurational character, tunable by a change in state.\n          <\/jats:p>","DOI":"10.1073\/pnas.1315734110","type":"journal-article","created":{"date-parts":[[2013,9,24]],"date-time":"2013-09-24T05:25:39Z","timestamp":1380000339000},"page":"16333-16338","update-policy":"https:\/\/doi.org\/10.1073\/pnas.cm10313","source":"Crossref","is-referenced-by-count":70,"title":["X-ray absorption spectroscopic investigation of the electronic structure differences in solution and crystalline oxyhemoglobin"],"prefix":"10.1073","volume":"110","author":[{"given":"Samuel A.","family":"Wilson","sequence":"first","affiliation":[{"name":"Department of Chemistry, Stanford University, CA 94305;"},{"name":"Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025; and"}]},{"given":"Evan","family":"Green","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Reed College, Portland, OR 97202;"},{"name":"Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025; and"}]},{"given":"Irimpan I.","family":"Mathews","sequence":"additional","affiliation":[{"name":"Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025; and"}]},{"given":"Maurizio","family":"Benfatto","sequence":"additional","affiliation":[{"name":"Laboratori Nazionali di Frascati, Istituto Nazionale di Fisica Nucleare, 00044 Frascati, Italy"}]},{"given":"Keith O.","family":"Hodgson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Stanford University, CA 94305;"},{"name":"Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025; and"}]},{"given":"Britt","family":"Hedman","sequence":"additional","affiliation":[{"name":"Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025; and"}]},{"given":"Ritimukta","family":"Sarangi","sequence":"additional","affiliation":[{"name":"Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Stanford University, Menlo Park, CA 94025; and"}]}],"member":"341","published-online":{"date-parts":[[2013,9,23]]},"reference":[{"key":"e_1_3_3_1_2","doi-asserted-by":"publisher","DOI":"10.1056\/NEJM199801223380407"},{"key":"e_1_3_3_2_2","first-page":"133","article-title":"Uber die oxydation in lebendemblute","volume":"1","author":"Hoppe-Seylor F","year":"1866","unstructured":"F Hoppe-Seylor, Uber die oxydation in lebendemblute. 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