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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Feb-2021	hrol_nch1oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-652.94360235; eV
	22-Feb-2021	hrol_nch1o	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.72244403; eV
	22-Feb-2021	hrol_frq_nch1oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-652.94359628; eV
	22-Feb-2021	hrol_frq_nch1o	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-648.72335955; eV
	26-Aug-2024	geom3_nox_w12_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1240.75908459; Eh
	16-Jan-2026	/FG_dataset/amidines/gas 26Z3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-56.47362309; eV
	1-Oct-2021	TS2_C_am_hfib	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3743.41890743; Eh
	1-Oct-2021	TS2_C_am_tfmvs	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3804.43907436; Eh
	1-Oct-2021	TS1_pCF3styr	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	TZVP	-3886.96752660; Eh
	1-Oct-2021	TS2_C_atfms	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RB3LYP	TZVP	-3843.76877503; Eh

Results 58921-58930 of 104126 (Search time: 0.036 seconds).