Browsing by Author Cirera, Jordi
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Oct-2026 | /bipy2_ncs2/base base_hs_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -3237.31515539; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/base base_ls_ailft | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Single point | casscf | def2-TZVPP; def2/JK | - | |||
| 9-Oct-2026 | /bipy2_ncs2/base base_ls_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -3237.32863615; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp11 cpp11_hs_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UTPSSh; NOSYMM | DEF2TZVP | 470.218574737; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp11 cpp11_ls_ailft | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Single point | casscf | def2-TZVPP; def2/JK | - | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp11 cpp11_ls_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -5316.44128797; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp13 cpp13_hs_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -5778.74645796; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp13 cpp13_ls_ailft | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Single point | casscf | def2-TZVPP; def2/JK | - | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp13 cpp13_ls_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -5778.75971681; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp7 cpp7_hs_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -4391.77451877; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp7 cpp7_ls_ailft | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Single point | casscf | def2-TZVPP; def2/JK | - | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp7 cpp7_ls_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -4391.78676427; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp9 cpp9_hs_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -4854.10466136; Eh | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp9 cpp9_ls_ailft | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Single point | casscf | def2-TZVPP; def2/JK | - | |||
| 9-Oct-2026 | /bipy2_ncs2/cpp9 cpp9_ls_opt | Garcia Duran, Arnau; Cirera, Jordi | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UTPSSh; NOSYMM | DEF2TZVP | -4854.11697233; Eh | |||
 | 1-Apr-2026 | Cr_Tpb_3,5-Me_hs | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | DEF2-TZVP | -2920.78969986297216; Eh | |||
 | 1-Apr-2026 | Cr_Tpb_3,5-Me_ls | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | DEF2-TZVP | -2920.78946129895394; Eh | |||
 | 1-Apr-2026 | Cr_Tpb_hs | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | DEF2-TZVP | -2449.09627137404550; Eh | |||
 | 1-Apr-2026 | Cr_Tpb_ls | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | DEF2-TZVP | -2449.15706841758310; Eh | |||
 | 1-Apr-2026 | Cr_Tpm_3,5-Br_hs | Garcia Duran, Arnau; Cirera, Jordi | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | DEF2-TZVP | -33357.19746355839015; Eh |