ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Jun-2023	/AAA AAA-H_ct_003_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.34598327; Eh
19-Jun-2023	/AAA AAA-H_cc_046_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.33680595; Eh
19-Jun-2023	/AAA AAA-H_cc_048_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.32794770; Eh
19-Jun-2023	/AAA AAA-H_ct_000_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.35437930; Eh
19-Jun-2023	/AAA AAA-H_cc_047_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.33283933; Eh
19-Jun-2023	/AAA AAA-H_cc_045_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.32701277; Eh
19-Jun-2023	/AAA AAA-H_ct_031_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.33413857; Eh
19-Jun-2023	/AAA AAA-H_ct_026_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.33676156; Eh
19-Jun-2023	/AAA AAA-H_ct_035_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.34790612; Eh
19-Jun-2023	/AAA AAA-H_ct_028_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-819.33483127; Eh

Results 1621-1630 of 3847 (Search time: 0.002 seconds).