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Browsing by Author Segado, Mireia

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-May-2018	/mechanism_cesium NB10_Cs_C1_EH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.33514109; Eh
11-May-2018	/mechanism_cesium NB10_Cs_C1_EHFH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2950.68609238; Eh
11-May-2018	/mechanism_cesium NB10_Cs_C1_EHFHEH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-3027.04558943; Eh
11-May-2018	/mechanism_cesium NB10_Cs_C1_EHFHEHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-3103.39198418; Eh
11-May-2018	/mechanism_cesium NB10_Cs_C1_EHFHEHCHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-3179.73984370; Eh
11-May-2018	/mechanism_without_alkali NB10_opt_EHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2830.09060341; Eh
11-May-2018	/mechanism_without_alkali NB10_opt_EHFH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2830.06806704; Eh
11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C1_BCLOSE_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.32138345; Eh
11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C1_BOPEN_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.32705193; Eh
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_with_cesium NB10_Cs_C1_EH_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.33514109; Eh
11-May-2018	/metastable1h2o_with_cesium NB10_CS_C2_BCLOSE_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.33497294; Eh
11-May-2018	/metastable1h2o_with_cesium NB10_CS_C2_BOPEN_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.32496260; Eh
11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.33229960; Eh
11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C2_EH_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.34314768; Eh
11-May-2018	/metastable1h2o_with_lithium NB10_Li_C2_BHCLOSE_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2798.46715164; Eh
11-May-2018	/metastable1h2o_with_lithium NB10_Li_C2_BHOPEN_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2798.47882209; Eh
11-May-2018	/metastable1h2o_with_lithium NB10_Li_C2_CH_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2798.47705931; Eh
11-May-2018	/metastable1h2o_with_lithium NB10_Li_C2_EH_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2798.47762860; Eh
11-May-2018	/metastable1h2o_without_alkali NB10_opt_BH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2753.70537047; Eh

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