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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-14-ts-t1-t2/3k-phjohnphos-14-ts-t1-t2-orcasp 3k-phjohnphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.28716836; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-14-ts-t1-t2/3d-pcpt3-14-ts-t1-t2-orcasp 3d-pcpt3-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07113095; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-13-t1/3v-tbudavephos-13-t1-orcasp 3v-tbudavephos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2089.56559158; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-05-c2/9g-pet3-05-c2-orcasp 9g-pet3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.10277202; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-68-ts-t4ob-t4-4mps/3y-me4tbuxphos-68-ts-t4ob-t4-4mps-opt 3y-me4tbuxphos-68-ts-t4ob-t4-4mps-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2544.47614568; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn14-ts-t1-t2/3h-ptbu3-6cn14-ts-t1-t2-opt 3h_ptbu3_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.92384382; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome04-ts-c1-c2/3e-pcy3-6ome04-ts-c1-c2-opt 3e_pcy3_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.03189836; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-45-p1-h2o/9b-cptjohnphos-45-p1-h2o-opt 9b-cptjohnphos-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3052.59690022; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-03-c1/3i-pad3-03-c1-opt 3i-pad3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.36036858; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome20-ts-t3-t4/3h-ptbu3-6ome20-ts-t3-t4-orcasp 3h_ptbu3_6ome20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.61096625; Eh |
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