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

Search

previous
1
...
57
58
59
60
61
62
63
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpV5Z TS2WW	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pV5Z; AutoAux	-708.11086764; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-390.925604267; Eh
	8-Nov-2018	/water/complexes aq-sime3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1673.9474716; Eh
	11-Apr-2021	/N_sulfonylguanidine n2-ts1-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-1259.86265658; Eh
	9-Nov-2018	/vacuum/complexes omeznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-382.207119283; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ TS2	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-555.92606936; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ Imine	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-479.93268303; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-532.197538320; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpV5Z Benzanaldehyde	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pV5Z; AutoAux	-343.58818736; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpV5Z NButylamine	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pV5Z; AutoAux	-212.42632798; Eh

Results 591-600 of 12842 (Search time: 0.004 seconds).