ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
6
...
10
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_M06-2X_6-31plGd_chloroformSMD_optimisation_freq	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-2995.24491801; Eh
	21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/no_guest Eq-o-M-cis-P-cis_eqax_M06-2X_6-31plGd_chloroformSMD_frequencies	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-2995.24577949; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_B3LYP_6-31plGd_chloroformSMD_op	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-4415.80330775; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_B3LYP_6-31plGd_chloroformSMD_op	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-4415.83272953; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_optimisation	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	6-31+G(D)	-2996.50973392; Eh
	21-Feb-2023	/B3LYP_6-31+Gd_optimisation_frequencies/no_guest Ax-i-M-cis-M-cis_B3LYP_6-31plGd_chloroformSMD_frequencies	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	RB3LYP	6-31+G(D)	-2996.50973392; Eh
	21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-P-trs-M-cis-CHCl3t-to-M-cis_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.43794515; Eh
	21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-cis-CHCl3t-to-P-cis_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.45133140; Eh
	21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.45109021; Eh
	21-Feb-2023	/M06-2X_6-31+Gd_optimisation_frequencies/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-M-trs_M06-2X_6-31plGd_chloroformSMD_o	Serapian, Stefano A.	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	RM062X	6-31+G(D)	-4414.45575776; Eh

Results 21-30 of 99 (Search time: 0.001 seconds).