ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Dec-2016	/ts 16_01_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Single point	-	-	-659.95285190; eV
1-Dec-2016	/ts_frequency 26_14_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-655.83383552; eV
1-Dec-2016	/ts 11_14_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Single point	-	-	-662.95618459; eV
1-Dec-2016	/ts_frequency 12_11_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-667.64083698; eV
1-Dec-2016	/ts 12_12_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Single point	-	-	-663.58246273; eV
1-Dec-2016	/ts_frequency 22_31_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-674.25970921; eV
1-Dec-2016	/ts_frequency 25_32_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-662.90202559; eV
1-Dec-2016	/gas oxalic	Li, Qiang	vasp; 5.3.2; 13Sep12 (build Oct 26 2012 12:42:58) complex	Geometry optimization	-	-	-52.64325581; eV
1-Dec-2016	/intermediateds 23_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-668.41710326; eV
1-Dec-2016	/intermediateds 02_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-657.11876415; eV

Results 1-10 of 210 (Search time: 0.0 seconds).