ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
...
31
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Sep-2023	/Scaling_factors C2H2_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311++G(2D,2P)	-77.3593276556; Eh
	14-Sep-2023	/Scaling_factors N2O_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311++G(2D,2P)	-184.711744092; Eh
	14-Sep-2023	/Scaling_factors H2O_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311++G(2D,2P)	-76.4448156642; Eh
	14-Sep-2023	/Scaling_factors NH3_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311++G(2D,2P)	-56.5708715990; Eh
	14-Sep-2023	/Scaling_factors CH4_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311++G(2D,2P)	-40.5367027866; Eh
	14-Sep-2023	/Scaling_factors HCN_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311++G(2D,2P)	-93.4386064347; Eh
	14-Sep-2023	/Scaling_factors OH_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UM06L	6-311++G(2D,2P)	-75.7496079686; Eh
	14-Sep-2023	/Scaling_factors N2_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311++G(2D,2P)	-109.545727596; Eh
	14-Sep-2023	/Scaling_factors HF_(opt-freq)_-_M06-L_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	6-311++G(2D,2P)	-100.465727630; Eh
	14-Sep-2023	/Scaling_factors H2CO_(opt-freq)_-_M06-2X_6-311++G(2d,2p)_No_solvation	Nicolaou, Michael	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	6-311++G(2D,2P)	-114.490814479; Eh

Results 1-10 of 306 (Search time: 0.001 seconds).