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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-6ome03-c1/3m-cyjohnphos-6ome03-c1-orcasp 3m_cyjohnphos_6ome03_c1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2224.62557867; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-opt 3m_cyjohnphos_6cne15_ts_et1_et2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2438.99675380; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne18-ts-et2-et3/3m-cyjohnphos-6cne18-ts-et2-et3-opt 3m_cyjohnphos_6cne18_ts_et2_et3
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2515.30227037; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne17-et2-h2o/3m-cyjohnphos-6cne17-et2-h2o-opt 3m_cyjohnphos_6cne17_et2_h2o
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2515.32320892; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-opt 3m_cyjohnphos_6cne16_et2
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2439.01777897; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-orcasp 3m_cyjohnphos_6cne15_ts_et1_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2436.27469722; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne18-ts-et2-et3/3m-cyjohnphos-6cne18-ts-et2-et3-orcasp 3m_cyjohnphos_6cne18_ts_et2_et3
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2512.54756270; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne17-et2-h2o/3m-cyjohnphos-6cne17-et2-h2o-orcasp 3m_cyjohnphos_6cne17_et2_h2o
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2512.56249491; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne14-et1/3m-cyjohnphos-6cne14-et1-orcasp 3m_cyjohnphos_6cne14_et1
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2436.28897738; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-orcasp 3m_cyjohnphos_6cne16_et2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2436.30357661; Eh
Results 5451-5460 of 5823 (Search time: 0.005 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
