ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
5
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2023	H-_mecn_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-0.62131075; Eh
	24-Jul-2023	F-_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-99.58814107; Eh
	24-Jul-2023	H-_gas_opt	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-0.44561699; Eh
	24-Jul-2023	DBUH+_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-461.20412369; Eh
	24-Jul-2023	DBU_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-460.70661355; Eh
	24-Jul-2023	Me3Si+_gas_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-408.34776597; Eh
	24-Jul-2023	Me3Si+_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-408.43648435; Eh
	24-Jul-2023	Me3Si+_mecn_hess	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	DFT	-	-408.44516186; Eh
	24-Jul-2023	F-_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-99.81136053; Eh
	24-Jul-2023	H-_mecn_sp	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-0.63573796; Eh

Results 1-10 of 41 (Search time: 0.001 seconds).