ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
17
18
19
20
21
22
23
...
385
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Nov-2021	/Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3w	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1780.75672874; Eh
	17-Nov-2021	/Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3u	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-1780.76373077; Eh
	16-Jun-2023	/GSH GSH-H_tt_136_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.23815849; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3a	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-666.66632950; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2e	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-590.20009774; Eh
	16-Jun-2023	/GSH GSH-H_tt_112_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24165324; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3b	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-666.66658022; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_3c	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-666.66485768; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3d	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-784.56033076; Eh
	17-Nov-2021	/NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3f	Haack, Alexander	Orca; 5.0.1; RELEASE	Geometry optimization	-	def2-TZVPP	-784.55351402; Eh

Results 191-200 of 3847 (Search time: 0.002 seconds).