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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-orcasp unlig-pdoh2-29-int7t-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1223.77571187; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-06-c2-h2o/3p-sphos-06-c2-h2o-orcasp 3p-sphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.17867333; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn16-t2-h2o/3t-tbujohnphos-6cn16-t2-h2o-opt 3t_tbujohnphos_6cn16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2126.57200255; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd2oac4/base-reactants-pd2oac4-opt base-reactants-pd2oac4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1168.24677984; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-00-lpdoh2/3i-pad3-00-lpdoh2-opt 3i-pad3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3577.04609986; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-21-t4/3h-ptbu3-21-t4-opt 3h-ptbu3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.12883781; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-72-t4-boh3h2o/3x-tbubrettphos-72-t4-boh3h2o-orcasp 3x-tbubrettphos-72-t4-boh3h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2689.61033604; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-39-t2-lig/3t-tbujohnphos-39-t2-lig-orcasp 3t-tbujohnphos-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3072.93427758; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome18-t3-boh3/3e-pcy3-6ome18-t3-boh3-orcasp 3e_pcy3_6ome18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.13861733; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-07-ts-c2-c3/3i-pad3-07-ts-c2-c3-orcasp 3i-pad3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.96880612; Eh |
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