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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-44-ts-t3-p1/3t-tbujohnphos-44-ts-t3-p1-opt 3t-tbujohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2900.35250075; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome17-ts-t2-t3/3h-ptbu3-6ome17-ts-t2-t3-opt 3h_ptbu3_6ome17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.47303876; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-12-ts-rxt-t1/9d-mejohnphos-12-ts-rxt-t1-opt 9d-mejohnphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.77681155; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-04-ts-c1-c2/3r-xphos-04-ts-c1-c2-opt 3r-xphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.83102276; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-bpinoh2/base-reactants-bpinoh2-opt base-reactants-bpinoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -561.948316544; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-06-c2-h2o/3v-tbudavephos-06-c2-h2o-orcasp 3v-tbudavephos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.86757676; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-orcasp 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.40596208; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-14-ts-t1-t2/9g-pet3-14-ts-t1-t2-orcasp 9g-pet3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.03817562; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-11-c4/9e-pcbu3-11-c4-orcasp 9e-pcbu3-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.80382345; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-73-ts-t4ob-t5ob/3y-me4tbuxphos-73-ts-t4ob-t5ob-opt 3y-me4tbuxphos-73-ts-t4ob-t5ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.19594642; Eh |
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