ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
3
4
5
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2023	int_2_common_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3636.15545520; Eh
	17-Oct-2023	int_2_common_up_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0432832; Eh
	17-Oct-2023	ts_1_common_up_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0020546; Eh
	17-Oct-2023	ts_4_path_b_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVDZ GEN	-5922.64551760; Eh
	17-Oct-2023	ts_1_common_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	CC-PVDZ GEN	-3636.12319537; Eh
	17-Oct-2023	int_3_path_a_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0332488; Eh
	17-Oct-2023	ts_3_path_a_spe	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-3637.0172542; Eh
	17-Oct-2023	ts_3_path_a_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	CC-PVDZ GEN	-3636.14370614; Eh
	17-Oct-2023	ts_2_path_a_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	CC-PVDZ GEN	-3636.11718944; Eh
	17-Oct-2023	product_da_opt	Artigas Ruf, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVDZ	-3433.56786937; Eh

Results 31-40 of 42 (Search time: 0.001 seconds).