Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /PES_dp furan_TS19-20_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.278917153; Eh | ||
 | /PES_dp furan_MIN20_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.380380476; Eh | ||
 | /PES_dp furan_MIN24_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevE.01 | UB3LYP | - | -229.400218964; Eh | ||
 | /PES_dp furan_MIN23_dp | Alcami Pertejo, Manuel | Gaussian; 09; AM64L-G09RevC.01 | UB3LYP | - | -229.386161198; Eh | ||
 | /PES_dp furan_MIN22_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.400544635; Eh | ||
 | /PES_dp furan_MIN21_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.398289389; Eh | ||
 | /PES_dp furan_MIN32_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -228.813303835; Eh | ||
 | /PES_dp furan_TS23-24_dp | Alcami Pertejo, Manuel | Gaussian; 09; AM64L-G09RevC.01 | UB3LYP | - | -229.323071591; Eh | ||
 | /PES_dp furan_TS24-f_dp | Alcami Pertejo, Manuel | Gaussian; 09; AM64L-G09RevC.01 | UB3LYP | - | -229.267391123; Eh | ||
 | /PES_dp furan_TS20-21_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.305100339; Eh | ||
 | /PES_dp furan_TS20-f_dp | Alcami Pertejo, Manuel | Gaussian; 09; EM64L-G09RevE.01 | UB3LYP | - | -229.327020881; Eh | ||
 | /PES_dp furan_TS21-22_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.393959313; Eh | ||
 | /PES_dp furan_TS22-f_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.372481086; Eh | ||
 | /PES_dp furan_MIN19_dp | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | UB3LYP | - | -229.386953752; 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 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 |
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