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

Search

previous
1
...
3501
3502
3503
3504
3505
3506
3507
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Dec-2019	LiAQ-4	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-2471.62697884; Eh
	4-Dec-2019	8	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1804.51745090; Eh
	4-Dec-2019	3	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1244.22211075; Eh
	30-Jun-2020	i342201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-179.60894126; eV
	30-Jun-2020	i34110c	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-172.96601719; eV
	30-Jun-2020	i341207	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-173.39701909; eV
	30-Sep-2021	/Water/TS_water ch3nh2-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-211.079034775; Eh
	2-Apr-2020	A_singlet_(Cu-NCCH3)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	SDD 6-31G* 6-31+G* GEN*	-2271.97575806; Eh
	4-Dec-2019	3TS_(TS3-4)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1244.21090875; Eh
	4-Dec-2019	8TS_(TS8)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1804.49846752; Eh

Results 35031-35040 of 103542 (Search time: 0.021 seconds).