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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-opt 3m_cyjohnphos_6cn13_t1
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2204.82462053; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn12-ts-rxt-t1/3m-cyjohnphos-6cn12-ts-rxt-t1-orcasp 3m_cyjohnphos_6cn12_ts_rxt_t1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2202.41257219; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn10-ts-c3-c4/3m-cyjohnphos-6cn10-ts-c3-c4-orcasp 3m_cyjohnphos_6cn10_ts_c3_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2026.72859382; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn11-c4/3m-cyjohnphos-6cn11-c4-orcasp 3m_cyjohnphos_6cn11_c4
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2026.75108697; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn13-t1/3m-cyjohnphos-6cn13-t1-orcasp 3m_cyjohnphos_6cn13_t1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2202.42202957; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-opt 3m_cyjohnphos_6cn07_ts_c2_c3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2281.17151869; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn06-c2-h2o/3m-cyjohnphos-6cn06-c2-h2o-opt 3m_cyjohnphos_6cn06_c2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2281.17541646; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn08-c3-boh3/3m-cyjohnphos-6cn08-c3-boh3-opt 3m_cyjohnphos_6cn08_c3_boh3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2281.17861829; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn09-c3/3m-cyjohnphos-6cn09-c3-opt 3m_cyjohnphos_6cn09_c3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2029.11243379; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-orcasp 3m_cyjohnphos_6cn07_ts_c2_c3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2278.72502921; Eh
Results 5501-5510 of 5823 (Search time: 0.01 seconds).
Discover
Author
5670
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
1
Andrew, Wang
Method
2835
RPBEPBE
40
DFT
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF