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

Search

previous
1
...
2505
2506
2507
2508
2509
2510
2511
...
10445
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT2_CisDD_to_TransDU_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1519.15465585; Eh
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT2_CisDD_to_TransDU_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-3863.79955786; Eh
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT1_CisDD_to_TransDU_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1059.70535466; Eh
	7-Apr-2019	/Catalytic_cycle_4 I3_Re_Up_Trans_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-1282.12376233; Eh
	7-Apr-2019	/Catalytic_cycle_4 T4Anti_Re_Up_Trans_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1858.06666690; Eh
	7-Apr-2019	/Catalytic_cycle_4 T4Syn_Re_Up_Cis_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1858.07861110; Eh
	7-Apr-2019	/Catalytic_cycle_4 T4Syn_Re_Up_Trans_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1858.06585532; Eh
	19-Sep-2018	/0_electrons/2_H+/W2O2S8H2 BB6	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.94400040; Eh
	19-Sep-2018	/0_electrons/2_H+/W2O2S8H2 BB7	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.93242064; Eh
	21-Jun-2019	/wB97X-D TS1-model	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-1014.98638504; Eh

Results 25071-25080 of 104445 (Search time: 0.015 seconds).