ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
38404
38405
38406
38407
38408
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Oct-2025	TS4A_PMDETA_Na_1a_SiEt3_Cl	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2468.01373825; Eh
	21-Oct-2025	TS3C_PMDETA_Na_TMP_far_H_1a	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1889.70169209; Eh
	21-Oct-2025	I3_PMDETA_Na_toluene	McGinley, Ana	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-954.089769550; Eh
	22-Oct-2025	/Mechanism 1	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Minimum	RM062X	DEF2TZVP GEN	-828.268454746; Eh
	22-Oct-2025	/Mechanism Ib	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP GEN	-557.287332019; Eh
	22-Oct-2025	/Mechanism HA1+	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Minimum	RM062X	DEF2TZVP GEN	-1246.56535377; Eh
	22-Oct-2025	/Mechanism Ia	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP GEN	-828.010975674; Eh
	22-Oct-2025	/Mechanism TS1	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Minimum	UM062X	DEF2TZVP GEN	-827.980867497; Eh
	22-Oct-2025	/Mechanism Im1-H+	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Structure	RM062X	DEF2TZVP GEN	-557.083512452; Eh
	22-Oct-2025	/Mechanism TFA	Ortuño Maqueda, Manuel Angel	Gaussian; 16; EM64L-G16RevC.01	Single point Minimum	RM062X	DEF2TZVP GEN	-526.854027676; Eh

Results 384061-384070 of 384072 (Search time: 0.485 seconds).