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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jun-2022	RuCl_2xN5+2xN6	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1302.48522249; eV
	22-Feb-2021	hrol_nch4	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-653.02289800; eV
	22-Feb-2021	hrol_frq_nch3	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-649.52547148; eV
	22-Feb-2021	hdin_ncoo	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.13471466; eV
	22-Feb-2021	hrol_frq_nch4	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-653.02289119; eV
	22-Feb-2021	hdin_frq_ncoo	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-649.17040025; eV
	2-Mar-2021	/Tungsten/W6O20_2H W6O20_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.67219182; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-426.120715124; Eh
	22-Feb-2021	hh_nch1o	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-652.94397805; eV
	22-Feb-2021	hh_ncooh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.13857490; eV

Results 58351-58360 of 104126 (Search time: 0.035 seconds).