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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Apr-2024	tC-DEA+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-2506.045485; Eh
	18-Apr-2024	tC-H+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1674.1850497; Eh
	18-Apr-2024	tC-MeO+8H2O_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1788.7262487; Eh
	18-Apr-2024	tC-H+4dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-2293.3931123; Eh
	18-Apr-2024	tC-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1177.0058375; Eh
	18-Apr-2024	tC-DEA_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd=dioxane	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP; TD-FC	CC-PVDZ AUG-CC-PVDZ	-1275.1088108; Eh
	18-Apr-2024	tC-MeO_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP; TD-FC	AUG-CC-PVDZ	-1177.0155607; Eh
	18-Apr-2024	tC-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd	Pearce, Harrison	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP; TD-FC	AUG-CC-PVDZ	-1062.4697626; Eh
	13-Dec-2023	B12I8SCN_1SCN_2-3-5X_e5	Kawa, Sebastian	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-3172.41975412; Eh
	13-Dec-2023	B12I10SCN_1S-e3_2NC	Kawa, Sebastian	Gaussian; 16; AS64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	DEF2TZVPP	-3768.23260862; Eh

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