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

Search

previous
1
...
13
14
15
16
17
18
19
...
23
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	/positionsp1p2p3 NB10_Cs_opt_freq_pos3_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2697.49015850; Eh
	11-May-2018	/positionsp1p2p3 NB10_K_opt_freq_pos3_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2705.65015424; 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	/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-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RPBE1PBE	6-31G* 6-31+G* GEN*	-76.3483658005; Eh

Results 151-160 of 227 (Search time: 0.001 seconds).