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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-13-t1/3c-pipr3-13-t1-opt 3c-pipr3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.18891642; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne08-ec3-bpinoh/3h-ptbu3-6cne08-ec3-bpinoh-orcasp 3h_ptbu3_6cne08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.24692637; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-43-t3-lig/3m-cyjohnphos-43-t3-lig-orcasp 3m-cyjohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3206.03290565; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-34-ya/3s-brettphos-34-ya-orcasp 3s-brettphos-34-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.45159965; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee02-ts-ecrxt-ec1/3m-cyjohnphos-6omee02-ts-ecrxt-ec1-opt 3m_cyjohnphos_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.23761884; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome07-ts-c2-c3/3m-cyjohnphos-6ome07-ts-c2-c3-opt 3m_cyjohnphos_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.40838029; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-opt 3t_tbujohnphos_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.49582251; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-00-lpdoh2/3u-tbumephos-00-lpdoh2-opt 3u-tbumephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2873.12131193; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome19-t3/3h-ptbu3-6ome19-t3-opt 3h_ptbu3_6ome19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.43623431; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-19-t3/3i-pad3-19-t3-opt 3i-pad3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.62959188; Eh |
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