commit e7cf4d5001ef7015c1e957fe6f7e53e801ba2ecc Author: Mickaël Véril Date: Wed Aug 21 20:04:29 2019 +0200 Initial commit diff --git a/datas/water_aug-cc-pVDZ_CC3.json b/datas/water_aug-cc-pVDZ_CC3.json new file mode 100644 index 00000000..ec939424 --- /dev/null +++ b/datas/water_aug-cc-pVDZ_CC3.json @@ -0,0 +1,102 @@ +{ + "molecule": "water", + "remark": "", + "code": { + "name": "", + "version": "" + }, + "basis": { + "type": "gaussian", + "name": "aug-cc-pVDZ", + "size": 3 + }, + "parameters": { }, + "method": "CC3", + "exitations": [ + { + "type": "", + "start": { + "num": 1, + "multiplicity": 1, + "symetry": "A_1" + }, + "end": { + "num": 1, + "multiplicity": 1, + "symetry": "B_1" + }, + "energy": 7.51 + }, + { + "type": "", + "start": { + "num": 1, + "multiplicity": 1, + "symetry": "A_1" + }, + "end": { + "num": 1, + "multiplicity": 1, + "symetry": "A_2" + }, + "energy": 9.29 + }, + { + "type": "", + "start": { + "num": 1, + "multiplicity": 1, + "symetry": "A_1" + }, + "end": { + "num": 2, + "multiplicity": 1, + "symetry": "A_1" + }, + "energy": 9.92 + }, + { + "type": "", + "start": { + "num": 1, + "multiplicity": 1, + "symetry": "A_1" + }, + "end": { + "num": 1, + "multiplicity": 3, + "symetry": "B_1" + }, + "energy": 7.13 + }, + { + "type": "", + "start": { + "num": 1, + "multiplicity": 1, + "symetry": "A_1" + }, + "end": { + "num": 1, + "multiplicity": 3, + "symetry": "A_2" + }, + "energy": 9.12 + }, + { + "type": "", + "start": { + "num": 1, + "multiplicity": 1, + "symetry": "A_1" + }, + "end": { + "num": 1, + "multiplicity": 3, + "symetry": "A_1" + }, + "energy": 9.47 + } + ], + "doi": "10.1021/acs.jctc.8b00406" +} \ No newline at end of file diff --git a/index.html b/index.html new file mode 100644 index 00000000..512acfc0 --- /dev/null +++ b/index.html @@ -0,0 +1,33 @@ + + + + + + + + + + Go to paper + Go to file + + \ No newline at end of file diff --git a/scripts/getdoiurl.js b/scripts/getdoiurl.js new file mode 100644 index 00000000..cf885afa --- /dev/null +++ b/scripts/getdoiurl.js @@ -0,0 +1,17 @@ +function getjsonfromfile(path) { + var result = null; + var xmlhttp = new XMLHttpRequest(); + xmlhttp + xmlhttp.open("GET", path, false); + xmlhttp.send(); + if (xmlhttp.status==200) { + text = xmlhttp.responseText; + } + return JSON.parse(text); +} +function getdoiurl(datas) { + return 'https://doi.org/'+datas.doi +} +function getdoiurlfromfile(file) { + return getdoiurl(getjsonfromfile('datas/'+file)) +} \ No newline at end of file