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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-14-ts-t1-t2/3y-me4tbuxphos-14-ts-t1-t2-orcasp 3y-me4tbuxphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.27227195; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-17-ts-t2-t3/3h-ptbu3-17-ts-t2-t3-orcasp 3h-ptbu3-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.31989000; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn13-t1/3t-tbujohnphos-6cn13-t1-orcasp 3t_tbujohnphos_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.03753895; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-13-t1/3m-cyjohnphos-13-t1-orcasp 3m-cyjohnphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.41678429; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-05-c2/9f-pcpr3-05-c2-orcasp 9f-pcpr3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.99307703; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-opt 3e_pcy3_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.52132743; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-12-ts-rxt-t1/3x-tbubrettphos-12-ts-rxt-t1-opt 3x-tbubrettphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.87583805; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-58-c2alt/3t-tbujohnphos-58-c2alt-opt 3t-tbujohnphos-58-c2alt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.21387436; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-08-c3-boh3/3u-tbumephos-08-c3-boh3-opt 3u-tbumephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.75546700; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-05-c2/9c-etjohnphos-05-c2-opt 9c-etjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1801.30555999; Eh |
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