1. Institute of Chemical Research of Catalonia

Browsing by Subject Hydrides

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Showing results 1 to 20 of 99  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Jul-2025f_TS-0b_20250715230548Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5205.98619165880427; Eh
thumbnail.jpeg16-Jul-2025f_TS-1e-rev-NH_new2_20250715195419Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.72964318301183; Eh
thumbnail.jpeg16-Jul-2025irc_TS-0_5_20250715230554Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5205.97339154884230; Eh
thumbnail.jpeg16-Jul-2025irc_TS-0b_20250715230600Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5205.98619229194082; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1-noCu_20250715194952Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--704.86830342349992; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1a_20250715234931Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.72008984265176; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1b_20250715235352Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5284.93095142011134; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1d_20250715230751Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5284.93360636377383; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1e-rev-CH_large_20250715195433Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.71841203103304; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1e-rev-NH_large_in_20250715200635Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.72964337224494; Eh
thumbnail.jpeg16-Jul-2025irc_TS-1f_20250715230928Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5284.88971874358231; Eh
thumbnail.jpeg16-Jul-2025irc_TS-2a-muNCR_20250715234938Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.73418700763341; Eh
thumbnail.jpeg16-Jul-2025irc_TS-2b_20250715235359Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5827.75061450499379; Eh
thumbnail.jpeg16-Jul-2025NEB-TS_TS-0_5_20250715230605Brandon, LaurenceOrca; 6.0.0; RELEASESingle pointDFT--5205.94618054260627; Eh
thumbnail.jpeg16-Jul-2025of_1-Cu2Cl4-i_20250715193856Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--5744.55321914958131; Eh
thumbnail.jpeg16-Jul-2025of_1-Cu3Cl6-i_20250715193914Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--8305.92806791165640; Eh
thumbnail.jpeg16-Jul-2025of_1-Cu4Cl8_20250715194030Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--10867.38948060982148; Eh
thumbnail.jpeg16-Jul-2025of_1-Cu_20250713153015Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--2262.38997756913204; Eh
thumbnail.jpeg16-Jul-2025of_1-CuCl2_20250713153028Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--3183.11682727815150; Eh
thumbnail.jpeg16-Jul-2025of_1-CuCl2_20250715194042Brandon, LaurenceOrca; 6.0.0; RELEASEGeometry optimization MinimumDFT--3183.15009148029912; Eh
Showing results 1 to 20 of 99  next >