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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2103.91836151; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/Cyclohexane Cyclohexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.921468358; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/Gas Gas	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.86658287; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/TBD_CO2/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-627.455792855; Eh
	11-May-2018	/mechanism_without_alkali NB10_opt_EHFH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2830.06806704; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/B3LYP B3LYP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-457.075760660; Eh
	11-May-2018	/metastable1h2o_without_alkali NB10_opt_DH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2753.72069476; Eh
	8-Jun-2020	/MC1_to_BC MC1_diss+DMC_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1374.65025834; eV
	29-Feb-2016	Int2b2-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1998.47016086; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/Cyclohexane Cyclohexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.88457210; Eh

Results 20721-20730 of 104510 (Search time: 0.012 seconds).