ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
128
129
130
131
132
133
134
...
429
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Oct-2022	pt3o4_supported_PW91	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-818.30117961; eV
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa3_ms3	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16439.46184739; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa0_ms1	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16364.43087353; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS como_ba_ms1	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-14733.99510254; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_rc1_ms0	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16780.69798532; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o1_ms2	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16665.25773669; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_o2_ms0	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16740.36183301; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_ma1_ms2	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16780.79429925; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_ba_ms0	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16590.17074505; Eh
	16-Jun-2023	/DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_rc1_ms2	Mounssef Júnior, Bassim	Orca; 5.0.2; RELEASE	Single point	DFT	def2-svp	-16496.45407784; Eh

Results 1301-1310 of 4288 (Search time: 0.002 seconds).