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

Search

previous
1
...
15
16
17
18
19
20
21
...
9895
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	Scan1b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-1809.84386758; Eh
	29-Feb-2016	TS1b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1809.91046008; Eh
	12-Feb-2019	ss-PtRh-2001	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-313.26510665; eV
	12-Feb-2019	ss-RhNi-2001	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-327.64637465; eV
	11-Apr-2021	/N_sulfonylguanidine n2-i2-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1259.88424214; Eh
	11-Apr-2021	/N_sulfonylguanidine cn-ptol-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-689.300159695; Eh
	11-Apr-2021	/N_sulfonylguanidine n3-ts2-mix	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-2213.90651920; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Cprime_Z_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1498894; Eh
	30-Jun-2020	i251103	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-168.91496788; eV
	29-Feb-2016	TS1b-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1809.97801564; Eh

Results 171-180 of 98949 (Search time: 0.003 seconds).