Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
/Fragments C2O_q0_m1-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | - | -151.265050623; Eh | |||
/Fragments C2O_q0_m1-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | - | -151.234673377; Eh | |||
/Fragments C2_q0_m1-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | - | -75.9015852566; Eh | |||
/Fragments C2_q0_m3-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -75.9381105604; Eh | |||
/Fragments C3_q0_m3-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -114.046213913; Eh | |||
/Fragments C2O_q0_m3-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -151.304953344; Eh | |||
/Fragments C3_q0_m1-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | - | -114.076913540; Eh | |||
/Fragments H3C3_q0_m4-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -115.863258856; Eh | |||
/Fragments H3C3_q0_m4-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -115.901992409; Eh | |||
/Fragments H3C3_q0_m2-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -115.986193631; Eh | |||
/Fragments H3C3_q0_m2-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -115.962581283; Eh | |||
/Fragments H3C2O_q0_m4-4 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -153.037999328; Eh | |||
/Fragments H3C3_q0_m2-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -116.039757124; Eh | |||
/Fragments H3C2O_q0_m2-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -153.183186904; Eh | |||
/Fragments H3C2O_q0_m4-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -153.075898353; Eh | |||
/Fragments H3C2_q0_m4-9 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -77.8096927859; Eh | |||
/Fragments H3C2_q0_m4-8 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -77.7962293691; Eh | |||
/Fragments C_q0_m3-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -37.8572670751; Eh | |||
/Fragments C_q0_m1-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | - | -37.7919103024; Eh | |||
/Fragments C3O_q0_m3-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -189.341148373; Eh | |||
/Fragments C4_q0_m1-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | - | -152.103609305; Eh | |||
/Fragments C4_q0_m1-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | RB3LYP | - | -152.106196030; Eh | |||
/Fragments C4_q0_m3-1 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -152.131981143; Eh | |||
/Fragments C4_q0_m3-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -152.074171042; Eh | |||
/Fragments C4_q0_m3-5 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -152.063891213; Eh |
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