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

Search

previous
1
...
1696
1697
1698
1699
1700
1701
1702
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2020	/ts_freq/Ag R3	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-112.78418688; eV
	5-May-2020	4R-ox-initial	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1904.64481736; eV
	26-Jun-2020	c00049	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.504448; eV
	26-Jun-2020	c00079	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.396198; eV
	26-Jun-2020	c00038	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.453575; eV
	26-Jun-2020	c00069	Chuong Nguyën, Huu	QuantumEspresso; 6.1; 13369	Geometry optimization	PBE	Ultrasoft	-129138.483564; eV
	29-Oct-2019	ts_conc_to_a_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3226.43382560; Eh
	29-Oct-2019	ts_to_a_alk	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-3037.88329665; Eh
	29-Oct-2019	isom_epoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-462.296909838; Eh
	29-Oct-2019	syn_cis_cyc	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-650.867336092; Eh

Results 16981-16990 of 103542 (Search time: 0.013 seconds).