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

Search

previous
1
2
3
4
5
6
7
...
13
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-May-2018	/positionsp1p2p3 NB10_Cs_opt_freq_pos2_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2697.49165806; Eh
	11-May-2018	/positionsp1p2p3 NB10_Cs_opt_freq_pos1_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2697.49082139; 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_EHFH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2950.68609238; Eh
	11-May-2018	/mechanism_cesium NB10_Cs_C1_EHFHEHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-3103.39198418; Eh
	6-Apr-2022	/OPT_IR OPT_IR	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	DEF2TZVP	-3943.15797017; Eh
	6-Apr-2022	/Qmodel1 Qmodel1	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-3943.1579702; Eh
	6-Apr-2022	/Qmodel2 Qmodel2	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	LANL2DZ	-3693.2432577; Eh
	6-Apr-2022	/Qmodel3 Qmodel3	Segado, Mireia	ADF; 2019	Single point	BP86	TZP	-
	20-Mar-2023	/Lindqvist/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	DEF2TZVP	-1775.0327196; Eh

Results 31-40 of 127 (Search time: 0.001 seconds).