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

Search

previous
1
...
1146
1147
1148
1149
1150
1151
1152
...
10460
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Feb-2018	Na-Br-C5-0THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2609.03227695; Eh
	27-Feb-2018	K-Br-C5-0THF-I6	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2474.95650276; Eh
	27-Feb-2018	K-Br-C4-1THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-2668.07171164; Eh
	27-Feb-2018	K-Br-C5-3THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3172.32815084; Eh
	8-Nov-2018	/water/complexes aq-ohmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1340.5395883; Eh
	8-Nov-2018	/water/complexes aq-ohnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-356.8057505; Eh
	2-Aug-2018	MDsnap_dimer1_1640	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.14628155; eV
	2-Aug-2018	MDsnap_dimer2_3000	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2218.70641761; eV
	27-Feb-2018	Na-Br-C5-3THF-I5	Ni, Shaofei	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-3306.45918508; 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

Results 11481-11490 of 104592 (Search time: 0.01 seconds).