ioChem-BD Browse - Barcelona Supercomputing Center: Browsing Browse

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 255963 to 255982 of 317914 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-May-2021	L	Laconsay, Croix	Gaussian; 16; AS64L-G16RevC.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
4-Apr-2022	L	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-130.313732598; Eh
2-Jan-2023	/L1 S1_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2277.87735846; Eh
2-Jan-2023	/L1 S1_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2277.89345241; Eh
2-Jan-2023	/L1 S2_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Minimum	UBLYP	DEF2TZVP	-2434.03902226; Eh
2-Jan-2023	/L1 S2_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2434.05403460; Eh
2-Jan-2023	/L1 S3_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-3619.61945346; Eh
2-Jan-2023	/L1 S3_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-3619.63849594; Eh
2-Jan-2023	/L1 S4_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UBLYP	DEF2TZVP	-2733.39311846; Eh
2-Jan-2023	/L1 S4_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2733.40168337; Eh
2-Jan-2023	/L1 S5_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2673.10690127; Eh
2-Jan-2023	/L1 S5_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2673.11656313; Eh
2-Jan-2023	/L1 S6_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-4110.95833530; Eh
2-Jan-2023	/L1 S6_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-4110.96968097; Eh
2-Jan-2023	/L1 S7_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-12554.3755780; Eh
2-Jan-2023	/L1 S7_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-12554.3861776; Eh
2-Jan-2023	/L1 S8_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2498.07055135; Eh
2-Jan-2023	/L1 S8_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2498.07721113; Eh
2-Jan-2023	/L1 S9_L1_HS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2644.65495371; Eh
2-Jan-2023	/L1 S9_L1_LS_FREQ	Vidal, Daniel	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UBLYP	DEF2TZVP	-2644.67304815; Eh

Showing results 255963 to 255982 of 317914 < previous next >