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

Search

previous
1
...
2
3
4
5
6
7
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_3 Glycidol_3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-268.401422796; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 6	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.16743004; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_2/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-268.432069895; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.00710847; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01248042; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/IC_Me/IC_Me_2/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1878.31971964; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/B3LYP B3LYP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-457.075760660; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/B3LYP B3LYP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-2027.48159170; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP/Guess Guess	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-2103.50023950; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ B3LYP_D3BJ	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-2104.11753328; Eh

Results 41-50 of 62 (Search time: 0.001 seconds).