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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-99-lig/3k-phjohnphos-99-lig-orcasp 3k-phjohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1264.17536977; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome13-t1/3e-pcy3-6ome13-t1-opt 3e_pcy3_6ome13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.03989073; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn09-c3/3e-pcy3-6cn09-c3-opt 3e_pcy3_6cn09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1802.09003286; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-19-t3/9h-pme3-19-t3-opt 9h-pme3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.05597922; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome02-ts-rxt-c1/3h-ptbu3-6ome02-ts-rxt-c1-orcasp 3h_ptbu3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.28001428; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-07-ts-c2-c3/3z-adjohnphos-07-ts-c2-c3-orcasp 3z-adjohnphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.39474240; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-39-t2-lig/3c-pipr3-39-t2-lig-orcasp 3c-pipr3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2230.02505928; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-08-c3-boh3/3b-potol3-08-c3-boh3-orcasp 3b-potol3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.80649959; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-13-t1/3x-tbubrettphos-13-t1-orcasp 3x-tbubrettphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.05218443; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-09-c3/3n-cymephos-09-c3-orcasp 3n-cymephos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1973.95811033; Eh |
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