ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Sep-2017	000158765	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1702.74718721; Eh
1-Sep-2017	000158811	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1373.76350842; Eh
2-Sep-2017	000158828	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1774.37039848; Eh
27-Aug-2017	000123470	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-541.375799076; Eh
4-Dec-2024	c841	Petrus, Enric	Orca; 5.0.3; RELEASE	Single point	dlpno-ccsd(t)	cc-pvtz	-794057.0264135418; Eh
21-Dec-2021	mefentrifluconazole_CONF127_water	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1769.9055773; Eh
3-Dec-2017	000223270	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-740.653722646; Eh
27-Aug-2017	000123683	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1336.48159435; Eh
2-Sep-2017	000158727	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-1290.27145466; Eh
27-Aug-2017	000123463	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-905.862764648; Eh

Results 4231-4240 of 403353 (Search time: 0.009 seconds).