ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
7
...
9
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Jan-2024	benzo-a-pyrene-2e	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-766.51351417; Eh
	4-Jan-2024	benzo_a_pyrene	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-767.14702439; Eh
	4-Jan-2024	pyridine-2e	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-246.63396680; Eh
	4-Jan-2024	thiocyanate-1e	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-490.47725225; Eh
	4-Jan-2024	thiocyanate-2e	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-490.03967532; Eh
	4-Jan-2024	thiocyanate	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-490.58285842; Eh
	31-Mar-2024	(Toluene)K(NTMS2)2ZnCH2Ph-1e	Mulks, Florian	Orca; 5.0.4; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-4662.16384758; Eh
	4-Jan-2024	acetone_opt+1e-1e	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-192.59770748; Eh
	4-Jan-2024	acetone_opt+1e+1e	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-192.31998905; Eh
	4-Jan-2024	acetone_opt+1e	Mulks, Florian	Orca; 5.0.3; RELEASE	Single point	-	def2-QZVPP; def2-QZVPP/C	-192.57127450; Eh

Results 31-40 of 86 (Search time: 0.001 seconds).