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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -1323.95248295; Eh | |||
 | 7-Jan-2023 | /ACN-M06-2X_6-311g(d,p) SQ-Me_D0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-311G(D,P) | -1324.57632863; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) IQ-Me_S0_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | 6-311G(D,P) | -1322.93415064; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) IQ-Me_S1_Min | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TD-FC | 6-311G(D,P) | -1322.92531398; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) SQ-Me_(5-OH) | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1323.56238728; Eh | |||
 | 7-Jan-2023 | /ACN-PBE_6-311g(d,p) SQ-Me_(6-OH) | Blancafort, Lluís | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UPBE1PBE | 6-311G(D,P) | -1323.55800629; Eh | |||
 | 9-Sep-2016 | Acrolein | Phung, Quan | TURBOMOLE; 6.4 | Single point Excited state | DFT | def2-TZVP | -191.8830116755; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt2_bOTf3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6160.86455121; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt2_bOTf3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6159.76381864; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_alcl3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4872.82077163; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bbr3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -10998.71079788; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bbr3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -11008.72087227; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bbr3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -10997.60983711; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5459.66008160; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5469.68173581; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5458.55614047; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bch3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3395.04436055; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bch3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3405.07860720; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bch3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3393.93869611; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bf3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3575.14083894; Eh |