ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
81
82
83
84
85
86
87
...
96
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-May-2024	C6H5OH-i_Ox-H+	Løyland, Sverre	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	AUG-CC-PVTZ	-307.819156770; Eh
	31-May-2024	C6H5OH-i-H+	Løyland, Sverre	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UB3LYP	AUG-CC-PVTZ	-307.867555016; Eh
	2-Jun-2024	H3O2_scan_frozen	Løyland, Sverre	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UB3LYP	AUG-CC-PVTZ	-152.2329792; Eh
	2-Jun-2024	H3O2+_scan	Løyland, Sverre	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	AUG-CC-PVTZ	-151.782111431; Eh
	2-Jun-2024	H3O2_scan	Løyland, Sverre	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UB3LYP	AUG-CC-PVTZ	-152.243293867; Eh
	21-Mar-2024	/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_VDE	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	UB3LYP	DEF2TZVPP	-8981.6207404; Eh
	13-Dec-2023	1-2-3S_5CN_10X_B12I7SCN_1-_R	Kawa, Sebastian	Gaussian; 16; AS64L-G16RevC.01	Geometry optimization Minimum	UB3LYP	DEF2TZVPP	-2874.61098713; Eh
	17-May-2024	/thermal/Fe4Mn1/c2 c2-opt	Phung, Quan	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UB3LYP	DEF2TZVP DEF2SVP GEN	-10597.6640521; Eh
	17-May-2024	/thermal/Fe4Mn1/c1 c1-opt	Phung, Quan	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UB3LYP	DEF2TZVP DEF2SVP GEN	-10597.6507030; Eh
	31-Jan-2024	/NLO_props C3PLi_NLOPs	Skjelstad, Bastian Bjerkem	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31+G(D) 6-31G(D) GEN	-752.3250279; Eh

Results 831-840 of 954 (Search time: 0.003 seconds).