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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-27-ts-t2-xa/3w-tbuxphos-27-ts-t2-xa-orcasp 3w-tbuxphos-27-ts-t2-xa-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.61930554; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-18-t3-boh3/9h-pme3-18-t3-boh3-orcasp 9h-pme3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.80392484; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-orcasp 9e-pcbu3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.52322411; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4/9a-cbujohnphos-10-ts-c3-c4-opt 9a-cbujohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1779.98123727; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-43-t3-lig/3d-pcpt3-43-t3-lig-opt 3d-pcpt3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2520.06214665; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-00-lpdoh2/3q-ruphos-00-lpdoh2-opt 3q-ruphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3874.96338168; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne07-ts-ec2-ec3/3h-ptbu3-6cne07-ts-ec2-ec3-orcasp 3h_ptbu3_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.24004400; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-orcasp 3e_pcy3_6ome14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86328749; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-33-ts-rxt-ya/3s-brettphos-33-ts-rxt-ya-orcasp 3s-brettphos-33-ts-rxt-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.43989935; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-16-t2-h2o/3z-adjohnphos-16-t2-h2o-orcasp 3z-adjohnphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.38004576; Eh |
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