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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Feb-2018	K-Br-C6-1THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2746.68759784; Eh
27-Feb-2018	K-Br-C5-2THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2939.83864588; Eh
27-Feb-2018	K-Br-C4-2THF-TS2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2900.52901050; Eh
27-Feb-2018	K-I-C6-2THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2977.37881500; Eh
27-Feb-2018	I2	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-1965.18037703; Eh
8-Nov-2018	/water/complexes aq-ohmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-405.7834838; Eh
8-Nov-2018	/water/complexes aq-ohk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-104.2147002; Eh
27-Feb-2018	K-I-C6-3THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311++g**	-3209.84980947; Eh
2-Aug-2018	MDsnap_dimer2_2940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.40542687; eV
2-Aug-2018	MDsnap_dimer2_2980	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.83992104; eV

Results 13421-13430 of 103542 (Search time: 0.009 seconds).