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

Search

previous
1
...
1236
1237
1238
1239
1240
1241
1242
...
10408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2018	/B3LYPD3_calculations TS-c4-c10	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1471.83598438; Eh
	13-Jul-2018	/B3LYPD3_calculations c4-OAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1700.58620775; Eh
	13-Jul-2018	/B3LYPD3_calculations 5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2904.39024100; Eh
	13-Jul-2018	/B3LYPD3_calculations c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1817.31242439; Eh
	13-Jul-2018	/B3LYPD3_calculations c4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1471.86872617; Eh
	13-Jul-2018	/B3LYPD3_calculations c3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1589.08044526; Eh
	13-Jul-2018	/B3LYPD3_calculations c5-O2-S	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1621.79357470; Eh
	13-Jul-2018	/B3LYPD3_calculations 1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1740.99750973; Eh
	13-Jul-2018	/B3LYPD3_calculations MECP	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1621.75006122; Eh
	23-Jul-2018	/2butyne/Ni/111/1H C4H7NT+HtoC4H8cis	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-311.81585616; eV

Results 12381-12390 of 104079 (Search time: 0.008 seconds).