ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
19
20
21
22
23
24
25
...
28
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Mar-2023	Fenarimol_0b	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1760.59070451; Eh
	31-Mar-2023	Fenarimol_0c	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1760.59133661; Eh
	31-Mar-2023	Fenarimol_0d	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1760.59114853; Eh
	31-Mar-2023	Isoproturon_0a	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-653.30852429; Eh
	31-Mar-2023	Isoproturon_0b	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-653.29814212; Eh
	31-Mar-2023	Isoproturon_0c	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-653.29852343; Eh
	31-Mar-2023	Isoprocarb_0d	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-633.84774678; Eh
	31-Mar-2023	Methamphetamine_0a	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-445.26440790; Eh
	31-Mar-2023	Methamphetamine_0b	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-445.26628220; Eh
	31-Mar-2023	TRAMADOL_0	Ieritano, Christian; Haack, Alexander	Orca; 5.0.3; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-830.41929399; Eh

Results 211-220 of 279 (Search time: 0.002 seconds).