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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-12-ts-rxt-t1/3q-ruphos-12-ts-rxt-t1-opt 3q-ruphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.32231181; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-25-ts-t5-t6/3i-pad3-25-ts-t5-t6-opt 3i-pad3-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.66307864; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-34-ya/3j-iprjohnphos-34-ya-opt 3j-iprjohnphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.72138275; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-21-t4/3c-pipr3-21-t4-opt 3c-pipr3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.45870686; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-01-rxt/3e-pcy3-01-rxt-opt 3e-pcy3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.72860183; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome17-ts-t2-t3/3t-tbujohnphos-6ome17-ts-t2-t3-orcasp 3t_tbujohnphos_6ome17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2146.51882007; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-13-t1/9g-pet3-13-t1-orcasp 9g-pet3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.04917602; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-71-ts-t4ob-t4-6mps/3w-tbuxphos-71-ts-t4ob-t4-6mps-opt 3w-tbuxphos-71-ts-t4ob-t4-6mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2463.88553156; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-12-ts-rxt-t1/3l-phdavephos-12-ts-rxt-t1-opt 3l-phdavephos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2239.24408215; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-06-c2-h2o/3v-tbudavephos-06-c2-h2o-opt 3v-tbudavephos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.22393339; Eh |
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