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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/group2/pt/111 pt-4811-b	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-356.00017855; eV
	11-May-2018	/mechanism_without_alkali NB10_opt_EHFH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2830.06806704; 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
	8-May-2017	Ru-6-02	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-351.78031538; eV
	8-May-2017	Ru-32308	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-372.31278676; eV
	11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C1_CDOWN_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.32441530; Eh
	11-May-2018	/metastable1h2o_without_alkali NB10_opt_BH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2753.70537047; Eh
	11-May-2018	/mechanism_without_alkali NB10_opt_EHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2830.09060341; Eh

Results 4661-4670 of 104124 (Search time: 0.006 seconds).