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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 3212
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-opt 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72946083; Eh | |||
 | 8-Nov-2025 | /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-orcasp 3m_cyjohnphos_12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.40596208; Eh | |||
 | 8-Nov-2025 | /3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-opt 3m_cyjohnphos_20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1936.98052434; Eh | |||
 | 8-Nov-2025 | /3m-cyjohnphos/3m-cyjohnphos-20-ts-t3-t4/3m-cyjohnphos-20-ts-t3-t4-orcasp 3m_cyjohnphos_20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1934.73080802; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn01-rxt/3e-pcy3-6cn01-rxt-opt 3e_pcy3_6cn01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.80782480; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn01-rxt/3e-pcy3-6cn01-rxt-orcasp 3e_pcy3_6cn01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.66552025; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn02-ts-rxt-c1/3e-pcy3-6cn02-ts-rxt-c1-opt 3e_pcy3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.78252678; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn02-ts-rxt-c1/3e-pcy3-6cn02-ts-rxt-c1-orcasp 3e_pcy3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.63362104; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn03-c1/3e-pcy3-6cn03-c1-opt 3e_pcy3_6cn03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.79659510; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn03-c1/3e-pcy3-6cn03-c1-orcasp 3e_pcy3_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.64016678; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn04-ts-c1-c2/3e-pcy3-6cn04-ts-c1-c2-opt 3e_pcy3_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.79081319; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn04-ts-c1-c2/3e-pcy3-6cn04-ts-c1-c2-orcasp 3e_pcy3_6cn04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.63441038; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn05-c2/3e-pcy3-6cn05-c2-opt 3e_pcy3_6cn05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.84416582; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn05-c2/3e-pcy3-6cn05-c2-orcasp 3e_pcy3_6cn05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1975.70602470; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn06-c2-h2o/3e-pcy3-6cn06-c2-h2o-opt 3e_pcy3_6cn06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.14956287; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn06-c2-h2o/3e-pcy3-6cn06-c2-h2o-orcasp 3e_pcy3_6cn06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.96501762; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn07-ts-c2-c3/3e-pcy3-6cn07-ts-c2-c3-opt 3e_pcy3_6cn07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.14276677; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn07-ts-c2-c3/3e-pcy3-6cn07-ts-c2-c3-orcasp 3e_pcy3_6cn07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.95320247; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn08-c3-boh3/3e-pcy3-6cn08-c3-boh3-opt 3e_pcy3_6cn08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2054.15617935; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn08-c3-boh3/3e-pcy3-6cn08-c3-boh3-orcasp 3e_pcy3_6cn08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2051.96409788; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 3212
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Calculation type
Method
- 1606 RPBEPBE