ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
42
43
44
45
46
47
48
...
51
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2023	Me3Si+_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-408.35673937; Eh
	24-Jul-2023	F-_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-99.73376204; Eh
	24-Jul-2023	Me3SiF_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-508.38533483; Eh
	24-Jul-2023	Me3SiF_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-508.38045719; Eh
	24-Jul-2023	Me3SiH_gas_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-409.24632905; Eh
	24-Jul-2023	Me3SiF_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-508.38540334; Eh
	24-Jul-2023	Me3SiH_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-409.24848153; Eh
	24-Jul-2023	Me3SiH_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-409.24848482; Eh
	24-Jul-2023	4_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point Minimum	DFT	-	-1367.59500100; Eh
	24-Jul-2023	Me3SiH_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Geometry optimization	DFT	-	-409.24633254; Eh

Results 441-450 of 501 (Search time: 0.002 seconds).