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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-01-rxt/9h-pme3-01-rxt-orcasp 9h-pme3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.53859877; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-24-t5/3h-ptbu3-24-t5-orcasp 3h-ptbu3-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.31985385; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-13-t1/3h-ptbu3-13-t1-orcasp 3h-ptbu3-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.06770567; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne15-ts-et1-et2/3e-pcy3-6cne15-ts-et1-et2-opt 3e_pcy3_6cne15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.97530008; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-44-ts-t3-p1/9f-pcpr3-44-ts-t3-p1-opt 9f-pcpr3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2049.06766543; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-opt 3j-iprjohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1956.01363888; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-orcasp 3h_ptbu3_6cn07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.36992324; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn17-ts-t2-t3/3e-pcy3-6cn17-ts-t2-t3-orcasp 3e_pcy3_6cn17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.91223768; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee17-et2-h2o/3h-ptbu3-6omee17-et2-h2o-orcasp 3h_ptbu3_6omee17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.43058291; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-03-c1/9b-cptjohnphos-03-c1-orcasp 9b-cptjohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.03092777; Eh |
Results 3921-3930 of 5927 (Search time: 0.005 seconds).