ioChem-BD Browse - Barcelona Supercomputing Center: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jun-2023	/GSH GSH-H_tt_308_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.24343779; Eh
16-Jun-2023	/GSH GSH-H_tt_312_OptFreq	Haack, Alexander	Orca; 5.0.2; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1406.22967877; Eh
17-Apr-2024	EtOAc	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-307.90758728; Eh
17-Apr-2024	C2H4	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-78.65483539; Eh
17-Apr-2024	H2O	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-76.47670257; Eh
10-Nov-2023	13DNG_NO3_C04_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-1034.74135413; Eh
10-Nov-2023	1NG_neut_C03_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-549.58938592; Eh
10-Nov-2023	1NG_neut_C01_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-549.59162551; Eh
10-Nov-2023	1NG_neut_C02_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-549.59376597; Eh
10-Nov-2023	1NG_neut_C00_OptFreq	Haack, Alexander	Orca; 5.0.4; RELEASE	Geometry optimization Minimum	-	def2-TZVPP	-549.59122569; Eh

Results 3801-3810 of 3847 (Search time: 0.004 seconds).