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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome04-ts-c1-c2/3t-tbujohnphos-6ome04-ts-c1-c2-orcasp 3t_tbujohnphos_6ome04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.23471356; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-orcasp 3h_ptbu3_6ome08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.59592955; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-04-ts-c1-c2/3q-ruphos-04-ts-c1-c2-orcasp 3q-ruphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.56805457; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-13-t1/3c-pipr3-13-t1-orcasp 3c-pipr3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.57445828; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-94-ts-hc3-pd0boh3/3h-ptbu3-94-ts-hc3-pd0boh3-opt 3h-ptbu3-94-ts-hc3-pd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.72798617; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-14-ts-t1-t2/3r-xphos-14-ts-t1-t2-opt 3r-xphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83774147; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-03-c1/3aa-adbrettphos-03-c1-opt 3aa-adbrettphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.55315277; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-11-c4/9g-pet3-11-c4-opt 9g-pet3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1242.76541608; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-44-ts-t3-p1/9f-pcpr3-44-ts-t3-p1-orcasp 9f-pcpr3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2047.07067954; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-20-ts-t3-t4/3e-pcy3-20-ts-t3-t4-orcasp 3e-pcy3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1707.95072712; Eh |
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